REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3du8_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX XVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPXXXXXXFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.583 174.600 -0.029 0.000 1.055 35 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 35 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 36 K N 0.524 120.906 120.400 -0.030 0.000 2.326 36 K HA 0.581 4.902 4.320 0.001 0.000 0.275 36 K C -1.419 175.138 176.600 -0.070 0.000 1.018 36 K CA -0.320 55.939 56.287 -0.048 0.000 0.962 36 K CB 0.419 32.895 32.500 -0.040 0.000 0.953 36 K HN 0.470 nan 8.250 nan 0.000 0.475 37 V N 3.570 123.419 119.914 -0.109 0.000 2.525 37 V HA 0.200 4.321 4.120 0.001 0.000 0.299 37 V C -0.795 175.147 176.094 -0.254 0.000 1.034 37 V CA -0.837 61.364 62.300 -0.165 0.000 0.863 37 V CB 2.039 33.784 31.823 -0.130 0.000 0.999 37 V HN 0.877 nan 8.190 nan 0.000 0.423 38 T N 3.217 117.502 114.554 -0.449 0.000 2.767 38 T HA 0.462 4.813 4.350 0.001 0.000 0.284 38 T C 0.033 174.351 174.700 -0.637 0.000 0.973 38 T CA -0.267 61.489 62.100 -0.574 0.000 0.996 38 T CB 1.174 69.568 68.868 -0.790 0.000 0.927 38 T HN 0.630 nan 8.240 nan 0.000 0.456 39 T N 3.479 117.788 114.554 -0.408 0.000 2.779 39 T HA 0.632 4.983 4.350 0.001 0.000 0.280 39 T C 0.146 174.641 174.700 -0.341 0.000 0.987 39 T CA -0.635 61.258 62.100 -0.345 0.000 0.966 39 T CB 0.977 69.706 68.868 -0.231 0.000 0.933 39 T HN 0.577 nan 8.240 nan 0.000 0.442 40 V N 1.008 120.682 119.914 -0.401 0.000 3.113 40 V HA 0.891 5.012 4.120 0.001 0.000 0.316 40 V C -0.729 175.134 176.094 -0.387 0.000 1.125 40 V CA -0.953 61.063 62.300 -0.473 0.000 1.026 40 V CB 1.969 33.212 31.823 -0.967 0.000 1.080 40 V HN 0.524 nan 8.190 nan 0.000 0.444 41 V N 1.788 121.510 119.914 -0.321 0.000 2.357 41 V HA 0.853 4.974 4.120 0.001 0.000 0.284 41 V C 0.383 176.352 176.094 -0.208 0.000 1.018 41 V CA 0.237 62.400 62.300 -0.228 0.000 0.841 41 V CB 0.950 32.697 31.823 -0.128 0.000 0.991 41 V HN 1.404 nan 8.190 nan 0.000 0.437 42 A N 3.430 126.116 122.820 -0.222 0.000 2.355 42 A HA 0.785 5.106 4.320 0.001 0.000 0.317 42 A C 0.048 177.539 177.584 -0.156 0.000 1.094 42 A CA -0.556 51.388 52.037 -0.154 0.000 0.764 42 A CB 1.276 20.180 19.000 -0.161 0.000 1.230 42 A HN 0.668 nan 8.150 nan 0.000 0.448 43 T N 4.439 118.789 114.554 -0.340 0.000 2.851 43 T HA 0.408 4.759 4.350 0.001 0.000 0.298 43 T C -2.458 172.178 174.700 -0.107 0.000 0.977 43 T CA -0.448 61.446 62.100 -0.344 0.000 1.126 43 T CB 0.458 68.882 68.868 -0.740 0.000 0.916 43 T HN 0.429 nan 8.240 nan 0.000 0.529 44 P HA 0.121 nan 4.420 nan 0.000 0.269 44 P C 1.233 178.638 177.300 0.174 0.000 1.209 44 P CA -0.099 63.105 63.100 0.172 0.000 0.776 44 P CB 0.365 32.139 31.700 0.122 0.000 0.876 45 G N 2.154 111.026 108.800 0.120 0.000 2.476 45 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 45 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 45 G C 0.208 175.175 174.900 0.111 0.000 1.164 45 G CA 0.692 45.882 45.100 0.150 0.000 0.768 45 G HN 0.655 nan 8.290 nan 0.000 0.560 46 Q N -0.875 118.958 119.800 0.055 0.000 2.399 46 Q HA 0.580 4.920 4.340 0.001 0.000 0.276 46 Q C 0.138 176.169 176.000 0.051 0.000 1.098 46 Q CA -0.306 55.523 55.803 0.043 0.000 0.827 46 Q CB 1.961 30.706 28.738 0.012 0.000 1.386 46 Q HN 0.939 nan 8.270 nan 0.000 0.443 47 G N 1.446 110.275 108.800 0.049 0.000 2.627 47 G HA2 -0.114 3.847 3.960 0.001 0.000 0.214 47 G HA3 -0.114 3.847 3.960 0.001 0.000 0.214 47 G C -2.502 172.434 174.900 0.060 0.000 1.331 47 G CA -0.455 44.674 45.100 0.048 0.000 0.891 47 G HN 0.752 nan 8.290 nan 0.000 0.539 48 P HA 0.376 nan 4.420 nan 0.000 0.274 48 P C -0.901 176.438 177.300 0.064 0.000 1.246 48 P CA -0.341 62.793 63.100 0.056 0.000 0.795 48 P CB 0.744 32.470 31.700 0.044 0.000 1.006 49 D N 1.975 122.414 120.400 0.066 0.000 2.455 49 D HA 0.037 4.678 4.640 0.001 0.000 0.234 49 D C -0.445 175.879 176.300 0.041 0.000 1.224 49 D CA -0.002 54.036 54.000 0.063 0.000 0.999 49 D CB -0.164 40.681 40.800 0.074 0.000 1.072 49 D HN 0.071 nan 8.370 nan 0.000 0.514 50 R N 4.302 124.824 120.500 0.036 0.000 2.312 50 R HA 0.342 4.683 4.340 0.001 0.000 0.310 50 R C -2.431 173.878 176.300 0.015 0.000 1.064 50 R CA -1.929 54.186 56.100 0.025 0.000 0.983 50 R CB 1.134 31.452 30.300 0.030 0.000 1.139 50 R HN 0.267 nan 8.270 nan 0.000 0.536 51 P HA 0.005 nan 4.420 nan 0.000 0.268 51 P C -0.346 176.931 177.300 -0.038 0.000 1.205 51 P CA 0.065 63.146 63.100 -0.032 0.000 0.771 51 P CB 0.683 32.361 31.700 -0.037 0.000 0.858 52 Q N 0.352 120.109 119.800 -0.071 0.000 2.544 52 Q HA 0.479 4.820 4.340 0.001 0.000 0.291 52 Q C -1.192 174.693 176.000 -0.192 0.000 1.068 52 Q CA -1.016 54.726 55.803 -0.102 0.000 0.785 52 Q CB 1.876 30.580 28.738 -0.057 0.000 1.481 52 Q HN 0.377 nan 8.270 nan 0.000 0.430 53 E N 1.092 121.183 120.200 -0.183 0.000 2.133 53 E HA 0.479 4.830 4.350 0.001 0.000 0.274 53 E C -1.552 174.901 176.600 -0.246 0.000 0.930 53 E CA -0.724 55.554 56.400 -0.203 0.000 0.770 53 E CB 1.691 31.307 29.700 -0.140 0.000 1.104 53 E HN 0.433 nan 8.360 nan 0.000 0.403 54 V N 3.626 123.354 119.914 -0.310 0.000 2.487 54 V HA 0.390 4.511 4.120 0.001 0.000 0.298 54 V C -0.451 175.518 176.094 -0.208 0.000 1.028 54 V CA -0.777 61.347 62.300 -0.293 0.000 0.860 54 V CB 1.857 33.395 31.823 -0.475 0.000 0.991 54 V HN 0.656 nan 8.190 nan 0.000 0.427 55 S N 4.156 119.777 115.700 -0.132 0.000 2.473 55 S HA 0.863 5.334 4.470 0.001 0.000 0.307 55 S C -1.176 173.404 174.600 -0.034 0.000 1.094 55 S CA -0.544 57.552 58.200 -0.174 0.000 1.070 55 S CB 1.250 64.360 63.200 -0.150 0.000 1.019 55 S HN 0.756 nan 8.310 nan 0.000 0.480 56 Y N -0.681 119.570 120.300 -0.082 0.000 2.597 56 Y HA 0.863 5.413 4.550 0.001 0.000 0.340 56 Y C -0.257 175.614 175.900 -0.048 0.000 1.097 56 Y CA -0.939 57.131 58.100 -0.049 0.000 1.037 56 Y CB 1.042 39.485 38.460 -0.029 0.000 1.305 56 Y HN 0.483 nan 8.280 nan 0.000 0.463 57 T N -0.687 113.985 114.554 0.197 0.000 2.693 57 T HA 0.352 4.703 4.350 0.001 0.000 0.278 57 T C -1.046 173.724 174.700 0.115 0.000 0.994 57 T CA -0.082 62.075 62.100 0.095 0.000 1.033 57 T CB 0.538 69.422 68.868 0.026 0.000 1.342 57 T HN 0.826 nan 8.240 nan 0.000 0.538 58 D N 1.426 121.862 120.400 0.059 0.000 2.733 58 D HA -0.116 4.525 4.640 0.001 0.000 0.232 58 D C -0.083 176.250 176.300 0.055 0.000 1.161 58 D CA 0.926 54.951 54.000 0.042 0.000 0.653 58 D CB -1.707 39.104 40.800 0.018 0.000 1.052 58 D HN 0.495 nan 8.370 nan 0.000 0.424 59 T N 0.785 115.391 114.554 0.087 0.000 2.940 59 T HA 0.247 4.598 4.350 0.001 0.000 0.309 59 T C 0.802 175.565 174.700 0.105 0.000 1.056 59 T CA 0.148 62.304 62.100 0.093 0.000 1.137 59 T CB 1.033 69.950 68.868 0.082 0.000 0.976 59 T HN 0.364 nan 8.240 nan 0.000 0.547 60 K N 0.210 120.707 120.400 0.161 0.000 2.572 60 K HA 0.476 4.797 4.320 0.001 0.000 0.263 60 K C -1.569 175.154 176.600 0.204 0.000 0.932 60 K CA -1.012 55.373 56.287 0.164 0.000 0.838 60 K CB 0.882 33.428 32.500 0.078 0.000 1.366 60 K HN 0.237 nan 8.250 nan 0.000 0.425 61 V N 3.927 123.928 119.914 0.144 0.000 2.655 61 V HA 0.061 4.182 4.120 0.001 0.000 0.300 61 V C 1.232 177.329 176.094 0.005 0.000 1.044 61 V CA 0.209 62.500 62.300 -0.015 0.000 1.095 61 V CB 0.388 32.170 31.823 -0.068 0.000 0.952 61 V HN 0.856 nan 8.190 nan 0.000 0.485 62 I N 1.393 121.958 120.570 -0.007 0.000 4.327 62 I HA 0.678 4.849 4.170 0.001 0.000 0.331 62 I C 0.649 176.794 176.117 0.046 0.000 1.348 62 I CA 0.099 61.426 61.300 0.045 0.000 1.152 62 I CB 0.879 38.943 38.000 0.107 0.000 1.151 62 I HN 0.626 nan 8.210 nan 0.000 0.410 63 G N 0.885 109.698 108.800 0.022 0.000 2.702 63 G HA2 0.295 4.256 3.960 0.001 0.000 0.296 63 G HA3 0.295 4.256 3.960 0.001 0.000 0.296 63 G C -1.235 173.695 174.900 0.050 0.000 1.463 63 G CA -0.306 44.845 45.100 0.085 0.000 0.890 63 G HN -0.021 nan 8.290 nan 0.000 0.534 64 N N -0.255 118.456 118.700 0.017 0.000 2.081 64 N HA 0.137 4.878 4.740 0.001 0.000 0.230 64 N C 1.225 176.534 175.510 -0.335 0.000 1.351 64 N CA 0.448 53.390 53.050 -0.180 0.000 0.840 64 N CB 1.165 39.581 38.487 -0.118 0.000 1.189 64 N HN 0.803 nan 8.380 nan 0.000 0.503 65 G N 0.076 108.693 108.800 -0.305 0.000 2.393 65 G HA2 -0.016 3.945 3.960 0.001 0.000 0.268 65 G HA3 -0.016 3.945 3.960 0.001 0.000 0.268 65 G C 1.110 175.720 174.900 -0.484 0.000 1.472 65 G CA 0.230 45.187 45.100 -0.238 0.000 1.059 65 G HN 0.149 nan 8.290 nan 0.000 0.555 66 S N -0.148 115.474 115.700 -0.130 0.000 2.359 66 S HA -0.202 4.269 4.470 0.001 0.000 0.223 66 S C 2.149 176.676 174.600 -0.122 0.000 1.039 66 S CA 2.357 60.518 58.200 -0.065 0.000 1.042 66 S CB -0.611 62.635 63.200 0.077 0.000 0.915 66 S HN 0.559 nan 8.310 nan 0.000 0.439 67 F N 0.662 120.610 119.950 -0.004 0.000 2.120 67 F HA 0.208 4.737 4.527 0.003 0.000 0.300 67 F C 1.339 177.151 175.800 0.020 0.000 1.095 67 F CA 0.686 58.688 58.000 0.004 0.000 1.249 67 F CB -0.937 38.061 39.000 -0.003 0.000 0.995 67 F HN 0.400 nan 8.300 nan 0.000 0.480 68 G N -0.298 108.027 108.800 -0.792 0.000 2.366 68 G HA2 0.287 4.248 3.960 0.001 0.000 0.190 68 G HA3 0.287 4.248 3.960 0.001 0.000 0.190 68 G C -1.600 172.881 174.900 -0.699 0.000 1.299 68 G CA -0.430 44.417 45.100 -0.422 0.000 1.056 68 G HN 0.324 nan 8.290 nan 0.000 0.468 69 V N 0.209 120.005 119.914 -0.197 0.000 2.628 69 V HA 0.716 4.837 4.120 0.001 0.000 0.306 69 V C 0.012 176.114 176.094 0.013 0.000 1.045 69 V CA -0.806 61.368 62.300 -0.209 0.000 0.905 69 V CB 1.643 33.196 31.823 -0.450 0.000 0.997 69 V HN 0.876 nan 8.190 nan 0.000 0.436 70 V N 4.044 123.959 119.914 0.002 0.000 2.357 70 V HA 0.458 4.579 4.120 0.001 0.000 0.284 70 V C -0.870 175.137 176.094 -0.145 0.000 1.018 70 V CA -0.645 61.666 62.300 0.019 0.000 0.841 70 V CB 0.716 32.610 31.823 0.118 0.000 0.991 70 V HN 0.729 nan 8.190 nan 0.000 0.437 71 Y N 2.172 122.516 120.300 0.073 0.000 2.376 71 Y HA 0.498 5.049 4.550 0.002 0.000 0.325 71 Y C 0.514 176.427 175.900 0.022 0.000 1.199 71 Y CA -0.433 57.690 58.100 0.037 0.000 1.206 71 Y CB 1.050 39.517 38.460 0.010 0.000 1.229 71 Y HN 0.527 nan 8.280 nan 0.000 0.480 72 Q N 1.509 121.401 119.800 0.155 0.000 2.230 72 Q HA 0.773 5.114 4.340 0.001 0.000 0.253 72 Q C -1.405 174.594 176.000 -0.002 0.000 0.919 72 Q CA -0.761 55.053 55.803 0.018 0.000 0.908 72 Q CB 1.401 30.064 28.738 -0.125 0.000 1.245 72 Q HN 0.850 nan 8.270 nan 0.000 0.437 73 A N 3.420 126.199 122.820 -0.068 0.000 2.498 73 A HA 0.525 4.846 4.320 0.001 0.000 0.298 73 A C -1.602 175.957 177.584 -0.042 0.000 1.075 73 A CA -0.762 51.241 52.037 -0.058 0.000 0.714 73 A CB 1.754 20.628 19.000 -0.210 0.000 1.299 73 A HN 0.682 nan 8.150 nan 0.000 0.407 74 K N 2.369 122.780 120.400 0.018 0.000 2.293 74 K HA 0.537 4.858 4.320 0.001 0.000 0.267 74 K C -1.071 175.581 176.600 0.086 0.000 1.010 74 K CA -0.448 55.854 56.287 0.026 0.000 0.875 74 K CB 0.472 32.978 32.500 0.010 0.000 1.106 74 K HN 0.704 nan 8.250 nan 0.000 0.450 75 L N 4.788 126.064 121.223 0.087 0.000 2.462 75 L HA -0.031 4.310 4.340 0.001 0.000 0.272 75 L C 1.536 178.449 176.870 0.072 0.000 1.166 75 L CA -0.751 54.156 54.840 0.113 0.000 0.880 75 L CB 0.498 42.625 42.059 0.113 0.000 1.142 75 L HN 0.912 nan 8.230 nan 0.000 0.473 76 C N 1.564 120.899 119.300 0.058 0.000 2.413 76 C HA -0.170 4.291 4.460 0.001 0.000 0.276 76 C C 2.176 177.176 174.990 0.017 0.000 1.248 76 C CA 0.619 59.650 59.018 0.022 0.000 1.742 76 C CB -0.673 27.062 27.740 -0.008 0.000 2.017 76 C HN 0.884 nan 8.230 nan 0.000 0.481 77 D N 0.806 121.219 120.400 0.022 0.000 2.107 77 D HA -0.061 4.580 4.640 0.001 0.000 0.204 77 D C 2.316 178.631 176.300 0.025 0.000 0.978 77 D CA 2.002 56.013 54.000 0.018 0.000 0.852 77 D CB -0.658 40.152 40.800 0.017 0.000 1.008 77 D HN 0.573 nan 8.370 nan 0.000 0.458 78 S N -0.667 115.056 115.700 0.038 0.000 2.562 78 S HA 0.207 4.677 4.470 0.001 0.000 0.221 78 S C 1.806 176.427 174.600 0.034 0.000 0.975 78 S CA 0.780 59.003 58.200 0.037 0.000 0.918 78 S CB 0.258 63.487 63.200 0.048 0.000 0.772 78 S HN 0.384 nan 8.310 nan 0.000 0.531 79 G N 0.969 109.789 108.800 0.034 0.000 2.175 79 G HA2 -0.315 3.646 3.960 0.001 0.000 0.265 79 G HA3 -0.315 3.646 3.960 0.001 0.000 0.265 79 G C -0.181 174.739 174.900 0.033 0.000 0.979 79 G CA 0.428 45.545 45.100 0.030 0.000 0.663 79 G HN 0.625 nan 8.290 nan 0.000 0.533 80 E N -0.221 120.007 120.200 0.047 0.000 2.376 80 E HA 0.422 4.773 4.350 0.001 0.000 0.266 80 E C 0.925 177.555 176.600 0.050 0.000 1.009 80 E CA -0.352 56.080 56.400 0.054 0.000 0.902 80 E CB 0.478 30.218 29.700 0.067 0.000 0.972 80 E HN 0.385 nan 8.360 nan 0.000 0.439 81 L N 4.133 125.382 121.223 0.045 0.000 2.367 81 L HA 0.230 4.571 4.340 0.001 0.000 0.275 81 L C -0.018 176.906 176.870 0.090 0.000 1.129 81 L CA -0.409 54.432 54.840 0.002 0.000 0.839 81 L CB 0.347 42.344 42.059 -0.103 0.000 1.133 81 L HN 0.325 nan 8.230 nan 0.000 0.453 82 V N 0.322 120.268 119.914 0.054 0.000 3.074 82 V HA 0.966 5.087 4.120 0.001 0.000 0.314 82 V C -0.338 175.830 176.094 0.124 0.000 1.117 82 V CA -0.868 61.500 62.300 0.113 0.000 1.014 82 V CB 1.788 33.660 31.823 0.082 0.000 1.057 82 V HN 0.777 nan 8.190 nan 0.000 0.438 83 A N 2.261 125.179 122.820 0.163 0.000 2.337 83 A HA 0.921 5.242 4.320 0.001 0.000 0.329 83 A C -0.696 176.955 177.584 0.112 0.000 1.146 83 A CA -0.713 51.421 52.037 0.162 0.000 0.800 83 A CB 0.892 20.006 19.000 0.189 0.000 1.220 83 A HN 0.915 nan 8.150 nan 0.000 0.472 84 I N 2.061 122.710 120.570 0.132 0.000 2.420 84 I HA 0.270 4.441 4.170 0.001 0.000 0.282 84 I C 0.120 176.353 176.117 0.192 0.000 1.019 84 I CA -0.318 61.061 61.300 0.132 0.000 1.130 84 I CB 1.689 39.739 38.000 0.085 0.000 1.262 84 I HN 0.667 nan 8.210 nan 0.000 0.454 85 K N 7.193 127.669 120.400 0.126 0.000 2.310 85 K HA 0.232 4.553 4.320 0.001 0.000 0.290 85 K C -0.360 176.330 176.600 0.150 0.000 1.077 85 K CA -0.403 55.970 56.287 0.143 0.000 0.922 85 K CB 0.616 33.162 32.500 0.076 0.000 1.057 85 K HN 0.447 nan 8.250 nan 0.000 0.479 86 K N 3.988 124.521 120.400 0.223 0.000 2.240 86 K HA 0.288 4.609 4.320 0.001 0.000 0.271 86 K C -1.364 175.400 176.600 0.273 0.000 1.018 86 K CA -0.694 55.731 56.287 0.231 0.000 0.874 86 K CB 1.221 33.904 32.500 0.305 0.000 1.098 86 K HN 0.313 nan 8.250 nan 0.000 0.458 87 V N 4.530 124.599 119.914 0.260 0.000 2.962 87 V HA 0.325 4.446 4.120 0.001 0.000 0.313 87 V C -0.818 175.354 176.094 0.129 0.000 1.099 87 V CA -1.162 61.261 62.300 0.206 0.000 0.971 87 V CB 1.914 33.833 31.823 0.160 0.000 1.028 87 V HN 0.680 nan 8.190 nan 0.000 0.430 88 L N 2.818 124.024 121.223 -0.028 0.000 2.367 88 L HA 0.405 4.746 4.340 0.001 0.000 0.275 88 L C 0.107 176.926 176.870 -0.085 0.000 1.129 88 L CA 0.385 55.076 54.840 -0.248 0.000 0.839 88 L CB 1.077 42.982 42.059 -0.258 0.000 1.133 88 L HN 0.771 nan 8.230 nan 0.000 0.453 89 Q N 3.100 122.857 119.800 -0.072 0.000 2.296 89 Q HA 0.197 4.538 4.340 0.001 0.000 0.257 89 Q C -0.860 175.138 176.000 -0.004 0.000 0.942 89 Q CA -0.243 55.582 55.803 0.037 0.000 0.939 89 Q CB 0.883 29.709 28.738 0.147 0.000 1.198 89 Q HN 0.606 nan 8.270 nan 0.000 0.429 90 D N 2.519 122.936 120.400 0.028 0.000 2.488 90 D HA -0.030 4.611 4.640 0.001 0.000 0.238 90 D C 0.496 176.783 176.300 -0.021 0.000 1.138 90 D CA 0.180 54.193 54.000 0.022 0.000 0.873 90 D CB 0.896 41.759 40.800 0.105 0.000 1.183 90 D HN 0.396 nan 8.370 nan 0.000 0.458 91 K N 2.997 123.356 120.400 -0.068 0.000 2.116 91 K HA -0.020 4.301 4.320 0.001 0.000 0.203 91 K C 1.917 178.418 176.600 -0.165 0.000 1.052 91 K CA 0.753 56.980 56.287 -0.101 0.000 0.952 91 K CB 0.025 32.468 32.500 -0.094 0.000 0.729 91 K HN 0.425 nan 8.250 nan 0.000 0.446 92 R N 0.143 120.477 120.500 -0.277 0.000 2.062 92 R HA 0.035 4.376 4.340 0.001 0.000 0.231 92 R C 1.114 177.068 176.300 -0.575 0.000 1.136 92 R CA 0.999 56.754 56.100 -0.575 0.000 0.948 92 R CB -0.756 28.943 30.300 -1.002 0.000 0.845 92 R HN 0.106 nan 8.270 nan 0.000 0.430 93 F N 0.573 120.519 119.950 -0.006 0.000 2.507 93 F HA 0.401 4.929 4.527 0.001 0.000 0.327 93 F C 0.672 176.473 175.800 0.002 0.000 1.068 93 F CA -1.403 56.596 58.000 -0.002 0.000 0.965 93 F CB 1.097 40.097 39.000 0.000 0.000 1.192 93 F HN -0.334 nan 8.300 nan 0.000 0.476 94 K N 1.409 121.938 120.400 0.215 0.000 2.382 94 K HA 0.005 4.326 4.320 0.001 0.000 0.275 94 K C 0.055 176.721 176.600 0.109 0.000 1.009 94 K CA -0.207 56.157 56.287 0.127 0.000 0.970 94 K CB 0.307 32.860 32.500 0.089 0.000 0.934 94 K HN 0.514 nan 8.250 nan 0.000 0.479 95 N N 3.268 122.016 118.700 0.080 0.000 2.416 95 N HA -0.051 4.690 4.740 0.001 0.000 0.265 95 N C 0.713 176.220 175.510 -0.006 0.000 1.195 95 N CA 0.375 53.452 53.050 0.045 0.000 0.943 95 N CB 0.491 39.004 38.487 0.043 0.000 1.115 95 N HN 0.587 nan 8.380 nan 0.000 0.481 96 R N 3.305 123.801 120.500 -0.008 0.000 2.105 96 R HA -0.194 4.147 4.340 0.001 0.000 0.239 96 R C 1.640 177.915 176.300 -0.042 0.000 1.135 96 R CA 1.737 57.818 56.100 -0.032 0.000 0.967 96 R CB 0.048 30.327 30.300 -0.036 0.000 0.861 96 R HN 0.745 nan 8.270 nan 0.000 0.442 97 E N 0.078 120.259 120.200 -0.032 0.000 2.046 97 E HA -0.200 4.151 4.350 0.001 0.000 0.190 97 E C 1.998 178.550 176.600 -0.081 0.000 0.982 97 E CA 0.946 57.331 56.400 -0.024 0.000 0.800 97 E CB -0.134 29.565 29.700 -0.001 0.000 0.756 97 E HN 0.250 nan 8.360 nan 0.000 0.449 98 L N 1.402 122.552 121.223 -0.123 0.000 1.997 98 L HA -0.271 4.070 4.340 0.001 0.000 0.216 98 L C 2.287 179.019 176.870 -0.230 0.000 1.074 98 L CA 1.957 56.655 54.840 -0.236 0.000 0.763 98 L CB -0.678 41.186 42.059 -0.324 0.000 0.890 98 L HN 0.203 nan 8.230 nan 0.000 0.434 99 Q N -0.591 119.108 119.800 -0.167 0.000 2.167 99 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 99 Q C 2.396 178.304 176.000 -0.155 0.000 0.970 99 Q CA 1.796 57.513 55.803 -0.143 0.000 0.855 99 Q CB -0.280 28.404 28.738 -0.090 0.000 0.911 99 Q HN 0.631 nan 8.270 nan 0.000 0.438 100 I N -0.194 120.285 120.570 -0.151 0.000 2.286 100 I HA -0.213 3.958 4.170 0.001 0.000 0.245 100 I C 2.236 178.193 176.117 -0.268 0.000 1.104 100 I CA 0.857 62.045 61.300 -0.187 0.000 1.397 100 I CB -0.150 37.779 38.000 -0.118 0.000 1.072 100 I HN 0.182 nan 8.210 nan 0.000 0.417 101 M N -0.224 119.221 119.600 -0.258 0.000 2.319 101 M HA -0.118 4.362 4.480 0.001 0.000 0.265 101 M C 2.231 178.405 176.300 -0.209 0.000 1.068 101 M CA 1.341 56.468 55.300 -0.289 0.000 1.118 101 M CB -0.314 32.149 32.600 -0.228 0.000 1.395 101 M HN 0.145 nan 8.290 nan 0.000 0.435 102 R N 0.395 120.785 120.500 -0.183 0.000 2.189 102 R HA -0.080 4.260 4.340 0.001 0.000 0.223 102 R C 1.626 177.850 176.300 -0.127 0.000 1.092 102 R CA 0.861 56.887 56.100 -0.122 0.000 0.989 102 R CB -0.140 30.096 30.300 -0.107 0.000 0.876 102 R HN 0.387 nan 8.270 nan 0.000 0.457 103 K N 0.360 120.637 120.400 -0.204 0.000 2.459 103 K HA 0.110 4.431 4.320 0.001 0.000 0.193 103 K C 0.192 176.639 176.600 -0.255 0.000 1.030 103 K CA 0.416 56.536 56.287 -0.278 0.000 1.026 103 K CB 0.296 32.516 32.500 -0.467 0.000 0.809 103 K HN 0.108 nan 8.250 nan 0.000 0.504 104 L N 1.103 122.235 121.223 -0.152 0.000 2.329 104 L HA 0.338 4.679 4.340 0.001 0.000 0.279 104 L C -0.977 175.936 176.870 0.072 0.000 1.014 104 L CA -0.868 53.986 54.840 0.022 0.000 0.814 104 L CB 1.497 43.510 42.059 -0.076 0.000 1.257 104 L HN -0.098 nan 8.230 nan 0.000 0.424 105 D N 1.938 122.443 120.400 0.176 0.000 2.365 105 D HA 0.329 4.970 4.640 0.001 0.000 0.235 105 D C -1.278 174.926 176.300 -0.161 0.000 1.368 105 D CA -0.142 53.866 54.000 0.014 0.000 1.001 105 D CB 0.823 41.647 40.800 0.039 0.000 1.364 105 D HN 0.481 nan 8.370 nan 0.000 0.577 106 H N 2.451 121.319 119.070 -0.338 0.000 3.079 106 H HA 0.182 4.739 4.556 0.001 0.000 0.356 106 H C 0.847 176.014 175.328 -0.267 0.000 1.221 106 H CA -0.540 55.218 56.048 -0.485 0.000 1.185 106 H CB 1.537 30.772 29.762 -0.877 0.000 1.882 106 H HN 0.518 nan 8.280 nan 0.000 0.543 107 C N 1.922 120.960 119.300 -0.436 0.000 2.456 107 C HA 0.162 4.623 4.460 0.001 0.000 0.279 107 C C 1.065 176.027 174.990 -0.047 0.000 1.427 107 C CA 0.006 58.890 59.018 -0.224 0.000 1.778 107 C CB -0.709 26.852 27.740 -0.299 0.000 1.842 107 C HN 0.518 nan 8.230 nan 0.000 0.531 108 N N 1.131 119.948 118.700 0.196 0.000 2.279 108 N HA 0.394 5.135 4.740 0.001 0.000 0.226 108 N C -0.354 175.211 175.510 0.091 0.000 1.126 108 N CA 0.278 53.413 53.050 0.141 0.000 0.846 108 N CB 0.531 39.090 38.487 0.119 0.000 1.050 108 N HN 0.606 nan 8.380 nan 0.000 0.502 109 I N 0.872 121.500 120.570 0.097 0.000 2.498 109 I HA 0.218 4.389 4.170 0.001 0.000 0.290 109 I C 0.224 176.373 176.117 0.053 0.000 1.032 109 I CA -1.310 60.049 61.300 0.098 0.000 1.073 109 I CB 2.459 40.513 38.000 0.090 0.000 1.251 109 I HN -0.246 nan 8.210 nan 0.000 0.426 110 V N 3.098 123.056 119.914 0.074 0.000 2.694 110 V HA 0.130 4.251 4.120 0.001 0.000 0.306 110 V C 0.465 176.562 176.094 0.005 0.000 1.054 110 V CA -0.384 61.934 62.300 0.030 0.000 1.161 110 V CB 0.105 31.952 31.823 0.041 0.000 0.916 110 V HN 0.869 nan 8.190 nan 0.000 0.490 111 R N 3.659 124.148 120.500 -0.017 0.000 2.265 111 R HA 0.457 4.798 4.340 0.001 0.000 0.314 111 R C -0.429 175.849 176.300 -0.036 0.000 1.053 111 R CA -0.855 55.222 56.100 -0.039 0.000 0.931 111 R CB 0.957 31.226 30.300 -0.052 0.000 1.024 111 R HN 0.813 nan 8.270 nan 0.000 0.457 112 L N 5.932 127.129 121.223 -0.043 0.000 2.515 112 L HA 0.151 4.492 4.340 0.001 0.000 0.281 112 L C 0.827 177.660 176.870 -0.063 0.000 1.131 112 L CA 0.589 55.414 54.840 -0.023 0.000 0.905 112 L CB 0.359 42.408 42.059 -0.018 0.000 1.246 112 L HN 0.759 nan 8.230 nan 0.000 0.463 113 R N 3.732 124.161 120.500 -0.118 0.000 2.055 113 R HA 0.070 4.411 4.340 0.001 0.000 0.228 113 R C -0.380 175.612 176.300 -0.513 0.000 1.143 113 R CA 1.467 57.330 56.100 -0.395 0.000 0.945 113 R CB 0.008 30.010 30.300 -0.496 0.000 0.841 113 R HN 0.576 nan 8.270 nan 0.000 0.429 114 Y N -1.385 118.992 120.300 0.129 0.000 2.588 114 Y HA 0.373 4.923 4.550 0.001 0.000 0.343 114 Y C -0.713 175.334 175.900 0.245 0.000 1.065 114 Y CA -1.664 56.522 58.100 0.143 0.000 1.038 114 Y CB 1.697 40.230 38.460 0.121 0.000 1.297 114 Y HN -0.066 nan 8.280 nan 0.000 0.467 115 F N 0.796 120.896 119.950 0.250 0.000 2.613 115 F HA 0.933 5.461 4.527 0.001 0.000 0.314 115 F C -1.642 174.249 175.800 0.150 0.000 1.075 115 F CA -1.791 56.261 58.000 0.087 0.000 0.945 115 F CB 1.935 40.891 39.000 -0.072 0.000 1.310 115 F HN 0.359 nan 8.300 nan 0.000 0.467 116 F N -0.558 119.341 119.950 -0.084 0.000 2.693 116 F HA 0.705 5.233 4.527 0.002 0.000 0.309 116 F C -2.320 173.345 175.800 -0.225 0.000 1.129 116 F CA -1.950 55.933 58.000 -0.195 0.000 0.948 116 F CB 0.905 39.854 39.000 -0.085 0.000 1.315 116 F HN 0.556 nan 8.300 nan 0.000 0.447 117 Y N 1.352 121.833 120.300 0.301 0.000 2.376 117 Y HA 0.703 5.253 4.550 0.001 0.000 0.325 117 Y C 0.554 176.639 175.900 0.307 0.000 1.199 117 Y CA -0.065 58.169 58.100 0.224 0.000 1.206 117 Y CB 1.917 40.492 38.460 0.191 0.000 1.229 117 Y HN 0.892 nan 8.280 nan 0.000 0.480 118 S N -0.333 115.608 115.700 0.401 0.000 2.656 118 S HA 0.791 5.262 4.470 0.001 0.000 0.273 118 S C -1.116 173.665 174.600 0.303 0.000 1.168 118 S CA -0.953 57.437 58.200 0.316 0.000 0.817 118 S CB 1.631 65.004 63.200 0.288 0.000 1.146 118 S HN 0.460 nan 8.310 nan 0.000 0.475 127 Y N 3.926 124.328 120.300 0.169 0.000 2.468 127 Y HA 0.794 5.344 4.550 0.000 0.000 0.342 127 Y C -0.092 175.923 175.900 0.191 0.000 1.021 127 Y CA -1.033 57.160 58.100 0.155 0.000 1.079 127 Y CB 1.987 40.507 38.460 0.100 0.000 1.226 127 Y HN 0.613 nan 8.280 nan 0.000 0.460 128 L N 3.275 124.643 121.223 0.242 0.000 2.292 128 L HA 0.502 4.843 4.340 0.001 0.000 0.284 128 L C -1.214 175.599 176.870 -0.095 0.000 1.065 128 L CA -0.341 54.495 54.840 -0.007 0.000 0.806 128 L CB 0.485 42.554 42.059 0.018 0.000 1.175 128 L HN 0.614 nan 8.230 nan 0.000 0.431 129 N N 5.352 123.830 118.700 -0.370 0.000 2.518 129 N HA 0.479 5.220 4.740 0.001 0.000 0.254 129 N C -1.394 173.927 175.510 -0.316 0.000 0.979 129 N CA -0.321 52.451 53.050 -0.463 0.000 0.930 129 N CB 1.286 39.061 38.487 -1.186 0.000 1.152 129 N HN 0.510 nan 8.380 nan 0.000 0.505 130 L N 2.069 123.237 121.223 -0.092 0.000 2.265 130 L HA 0.462 4.803 4.340 0.001 0.000 0.288 130 L C -0.406 176.502 176.870 0.063 0.000 1.058 130 L CA -0.996 53.853 54.840 0.015 0.000 0.809 130 L CB 0.760 42.826 42.059 0.012 0.000 1.179 130 L HN 0.170 nan 8.230 nan 0.000 0.429 131 V N 5.727 125.727 119.914 0.144 0.000 2.364 131 V HA 0.421 4.541 4.120 0.001 0.000 0.272 131 V C 0.203 176.364 176.094 0.111 0.000 1.036 131 V CA -0.292 62.112 62.300 0.174 0.000 0.880 131 V CB 1.188 33.216 31.823 0.342 0.000 0.991 131 V HN 0.535 nan 8.190 nan 0.000 0.460 132 L N 2.894 124.168 121.223 0.085 0.000 2.323 132 L HA 0.622 4.963 4.340 0.001 0.000 0.265 132 L C -0.235 176.673 176.870 0.063 0.000 1.012 132 L CA -1.003 53.869 54.840 0.053 0.000 0.820 132 L CB 1.847 43.936 42.059 0.050 0.000 1.334 132 L HN 0.408 nan 8.230 nan 0.000 0.427 133 D N 0.693 121.114 120.400 0.035 0.000 2.458 133 D HA 0.013 4.654 4.640 0.001 0.000 0.243 133 D C -0.671 175.678 176.300 0.082 0.000 1.146 133 D CA 0.273 54.305 54.000 0.052 0.000 0.877 133 D CB 0.654 41.461 40.800 0.012 0.000 1.176 133 D HN 0.237 nan 8.370 nan 0.000 0.461 134 Y N 2.695 122.999 120.300 0.006 0.000 2.402 134 Y HA 0.289 4.840 4.550 0.001 0.000 0.333 134 Y C -0.733 175.166 175.900 -0.001 0.000 1.076 134 Y CA -0.286 57.818 58.100 0.006 0.000 1.299 134 Y CB 0.519 38.987 38.460 0.013 0.000 1.197 134 Y HN 0.047 nan 8.280 nan 0.000 0.517 135 V N 9.260 128.721 119.914 -0.755 0.000 2.495 135 V HA 0.291 4.411 4.120 0.001 0.000 0.298 135 V C -1.654 173.855 176.094 -0.975 0.000 1.031 135 V CA -1.527 60.387 62.300 -0.645 0.000 0.871 135 V CB 1.675 33.311 31.823 -0.311 0.000 0.988 135 V HN 0.759 nan 8.190 nan 0.000 0.432 136 P HA 0.036 nan 4.420 nan 0.000 0.220 136 P C 0.257 177.452 177.300 -0.175 0.000 1.152 136 P CA 1.074 63.978 63.100 -0.326 0.000 0.812 136 P CB 0.883 32.551 31.700 -0.052 0.000 0.792 137 E N -0.471 119.623 120.200 -0.178 0.000 2.355 137 E HA 0.458 4.809 4.350 0.001 0.000 0.261 137 E C -0.115 176.399 176.600 -0.144 0.000 0.943 137 E CA -0.285 56.040 56.400 -0.126 0.000 0.806 137 E CB 2.060 31.690 29.700 -0.116 0.000 1.286 137 E HN 0.021 nan 8.360 nan 0.000 0.424 138 T N -3.491 110.996 114.554 -0.110 0.000 2.903 138 T HA 0.325 4.676 4.350 0.001 0.000 0.299 138 T C 1.023 175.645 174.700 -0.131 0.000 1.093 138 T CA -0.688 61.345 62.100 -0.112 0.000 1.002 138 T CB 1.013 69.866 68.868 -0.024 0.000 1.127 138 T HN 0.029 nan 8.240 nan 0.000 0.488 139 V N 1.091 120.898 119.914 -0.178 0.000 2.392 139 V HA -0.138 3.982 4.120 0.001 0.000 0.249 139 V C 2.088 178.164 176.094 -0.030 0.000 1.059 139 V CA 2.136 64.331 62.300 -0.176 0.000 1.051 139 V CB -1.276 30.431 31.823 -0.193 0.000 0.658 139 V HN 0.910 nan 8.190 nan 0.000 0.455 140 Y N 1.493 121.737 120.300 -0.093 0.000 2.097 140 Y HA -0.291 4.260 4.550 0.001 0.000 0.282 140 Y C 2.694 178.599 175.900 0.009 0.000 1.152 140 Y CA 2.036 60.117 58.100 -0.031 0.000 1.136 140 Y CB -0.280 38.157 38.460 -0.037 0.000 0.975 140 Y HN 0.114 nan 8.280 nan 0.000 0.498 141 R N -0.780 119.688 120.500 -0.053 0.000 2.092 141 R HA -0.107 4.234 4.340 0.001 0.000 0.231 141 R C 2.235 178.501 176.300 -0.056 0.000 1.119 141 R CA 1.401 57.438 56.100 -0.105 0.000 0.970 141 R CB -0.567 29.741 30.300 0.015 0.000 0.864 141 R HN 0.271 nan 8.270 nan 0.000 0.440 142 V N 0.931 120.828 119.914 -0.029 0.000 2.244 142 V HA -0.241 3.880 4.120 0.001 0.000 0.244 142 V C 2.419 178.609 176.094 0.159 0.000 1.042 142 V CA 2.054 64.388 62.300 0.056 0.000 1.006 142 V CB -0.742 31.077 31.823 -0.008 0.000 0.641 142 V HN 0.418 nan 8.190 nan 0.000 0.446 143 A N -0.191 122.658 122.820 0.049 0.000 1.908 143 A HA -0.288 4.032 4.320 0.001 0.000 0.218 143 A C 2.406 180.024 177.584 0.056 0.000 1.181 143 A CA 2.238 54.313 52.037 0.065 0.000 0.627 143 A CB -0.628 18.385 19.000 0.021 0.000 0.818 143 A HN 0.487 nan 8.150 nan 0.000 0.445 144 R N -1.412 119.033 120.500 -0.092 0.000 2.081 144 R HA -0.198 4.143 4.340 0.001 0.000 0.235 144 R C 2.291 178.580 176.300 -0.019 0.000 1.131 144 R CA 1.617 57.635 56.100 -0.137 0.000 0.960 144 R CB -0.531 29.546 30.300 -0.371 0.000 0.856 144 R HN 0.780 nan 8.270 nan 0.000 0.436 145 H N -0.348 118.690 119.070 -0.054 0.000 2.319 145 H HA -0.201 4.356 4.556 0.001 0.000 0.299 145 H C 1.549 176.832 175.328 -0.076 0.000 1.092 145 H CA 2.284 58.293 56.048 -0.066 0.000 1.302 145 H CB -0.287 29.425 29.762 -0.083 0.000 1.373 145 H HN 0.260 nan 8.280 nan 0.000 0.497 146 Y N 0.361 120.724 120.300 0.105 0.000 2.200 146 Y HA -0.156 4.395 4.550 0.001 0.000 0.290 146 Y C 3.372 179.260 175.900 -0.019 0.000 1.137 146 Y CA 1.380 59.514 58.100 0.056 0.000 1.163 146 Y CB -0.522 37.989 38.460 0.085 0.000 0.988 146 Y HN 0.162 nan 8.280 nan 0.000 0.518 147 S N 0.294 116.074 115.700 0.133 0.000 2.356 147 S HA -0.191 4.280 4.470 0.001 0.000 0.223 147 S C 2.127 176.726 174.600 -0.001 0.000 1.032 147 S CA 1.593 59.829 58.200 0.060 0.000 1.005 147 S CB -0.193 63.031 63.200 0.040 0.000 0.867 147 S HN 0.572 nan 8.310 nan 0.000 0.449 148 R N 0.517 120.987 120.500 -0.050 0.000 2.275 148 R HA 0.284 4.625 4.340 0.001 0.000 0.199 148 R C 1.634 177.871 176.300 -0.106 0.000 0.989 148 R CA 0.895 56.952 56.100 -0.072 0.000 1.016 148 R CB -0.325 29.930 30.300 -0.076 0.000 0.918 148 R HN 0.322 nan 8.270 nan 0.000 0.473 149 A N 1.732 124.460 122.820 -0.154 0.000 2.302 149 A HA 0.155 4.476 4.320 0.001 0.000 0.219 149 A C 0.057 177.601 177.584 -0.065 0.000 1.243 149 A CA -0.332 51.613 52.037 -0.154 0.000 0.856 149 A CB 0.064 18.898 19.000 -0.276 0.000 0.893 149 A HN 0.159 nan 8.150 nan 0.000 0.491 150 K N -0.912 119.472 120.400 -0.027 0.000 3.096 150 K HA -0.181 4.140 4.320 0.001 0.000 0.266 150 K C -0.097 176.528 176.600 0.041 0.000 1.043 150 K CA 1.075 57.367 56.287 0.008 0.000 0.758 150 K CB -1.531 30.968 32.500 -0.000 0.000 1.260 150 K HN 0.746 nan 8.250 nan 0.000 0.481 151 Q N -0.530 119.319 119.800 0.082 0.000 2.418 151 Q HA 0.624 4.964 4.340 0.001 0.000 0.276 151 Q C -0.506 175.614 176.000 0.199 0.000 1.081 151 Q CA -0.351 55.550 55.803 0.164 0.000 0.864 151 Q CB 1.606 30.496 28.738 0.253 0.000 1.384 151 Q HN 0.257 nan 8.270 nan 0.000 0.467 152 T N -0.971 113.695 114.554 0.187 0.000 2.893 152 T HA 0.560 4.911 4.350 0.001 0.000 0.291 152 T C -0.766 173.926 174.700 -0.013 0.000 1.028 152 T CA -0.888 61.270 62.100 0.096 0.000 0.995 152 T CB 0.900 69.799 68.868 0.053 0.000 1.051 152 T HN 0.549 nan 8.240 nan 0.000 0.470 153 L N 2.943 123.983 121.223 -0.305 0.000 2.514 153 L HA 0.347 4.688 4.340 0.001 0.000 0.280 153 L C -2.225 174.574 176.870 -0.118 0.000 1.223 153 L CA -1.010 53.501 54.840 -0.549 0.000 0.864 153 L CB -0.405 41.368 42.059 -0.476 0.000 1.118 153 L HN 0.508 nan 8.230 nan 0.000 0.494 154 P HA -0.039 nan 4.420 nan 0.000 0.265 154 P C 0.813 178.107 177.300 -0.011 0.000 1.187 154 P CA -0.121 63.008 63.100 0.048 0.000 0.766 154 P CB 0.439 32.188 31.700 0.082 0.000 0.820 155 V N 3.151 123.041 119.914 -0.040 0.000 2.594 155 V HA -0.221 3.900 4.120 0.001 0.000 0.253 155 V C 2.108 178.122 176.094 -0.133 0.000 1.069 155 V CA 1.435 63.717 62.300 -0.030 0.000 1.082 155 V CB -0.980 30.846 31.823 0.004 0.000 0.680 155 V HN 0.572 nan 8.190 nan 0.000 0.469 156 I N -0.359 120.063 120.570 -0.246 0.000 2.264 156 I HA -0.249 3.922 4.170 0.001 0.000 0.248 156 I C 2.188 178.020 176.117 -0.474 0.000 1.111 156 I CA 1.837 62.908 61.300 -0.381 0.000 1.382 156 I CB -0.421 37.300 38.000 -0.464 0.000 1.060 156 I HN 0.325 nan 8.210 nan 0.000 0.418 157 Y N -0.292 119.816 120.300 -0.320 0.000 2.200 157 Y HA -0.156 4.395 4.550 0.002 0.000 0.290 157 Y C 2.591 178.106 175.900 -0.642 0.000 1.137 157 Y CA 1.624 59.336 58.100 -0.647 0.000 1.163 157 Y CB -1.209 36.894 38.460 -0.594 0.000 0.988 157 Y HN 0.003 nan 8.280 nan 0.000 0.518 158 V N 0.205 120.064 119.914 -0.092 0.000 2.343 158 V HA -0.311 3.810 4.120 0.001 0.000 0.247 158 V C 2.148 178.358 176.094 0.192 0.000 1.051 158 V CA 1.946 64.307 62.300 0.101 0.000 1.036 158 V CB -0.585 31.351 31.823 0.188 0.000 0.654 158 V HN 0.359 nan 8.190 nan 0.000 0.451 159 K N -0.133 120.290 120.400 0.039 0.000 2.002 159 K HA -0.131 4.190 4.320 0.001 0.000 0.209 159 K C 2.156 178.848 176.600 0.153 0.000 1.048 159 K CA 1.477 57.796 56.287 0.053 0.000 0.930 159 K CB -0.379 31.947 32.500 -0.291 0.000 0.714 159 K HN 0.312 nan 8.250 nan 0.000 0.438 160 L N 0.004 121.184 121.223 -0.072 0.000 2.046 160 L HA -0.217 4.124 4.340 0.001 0.000 0.208 160 L C 2.434 179.380 176.870 0.127 0.000 1.077 160 L CA 1.175 55.982 54.840 -0.054 0.000 0.747 160 L CB -0.458 41.491 42.059 -0.182 0.000 0.896 160 L HN 0.178 nan 8.230 nan 0.000 0.432 161 Y N -1.146 119.222 120.300 0.112 0.000 2.114 161 Y HA -0.238 4.313 4.550 0.002 0.000 0.284 161 Y C 2.615 178.535 175.900 0.034 0.000 1.143 161 Y CA 0.804 58.941 58.100 0.061 0.000 1.135 161 Y CB -0.802 37.686 38.460 0.046 0.000 0.980 161 Y HN 0.106 nan 8.280 nan 0.000 0.499 162 M N -1.439 118.331 119.600 0.283 0.000 2.159 162 M HA -0.223 4.257 4.480 0.001 0.000 0.263 162 M C 2.169 178.515 176.300 0.077 0.000 1.063 162 M CA 1.323 56.729 55.300 0.177 0.000 1.110 162 M CB -1.623 31.275 32.600 0.497 0.000 1.374 162 M HN 0.409 nan 8.290 nan 0.000 0.411 163 Y N 1.505 121.742 120.300 -0.106 0.000 2.163 163 Y HA -0.213 4.338 4.550 0.001 0.000 0.288 163 Y C 2.353 178.155 175.900 -0.164 0.000 1.136 163 Y CA 1.840 59.672 58.100 -0.447 0.000 1.147 163 Y CB -0.299 37.834 38.460 -0.545 0.000 0.987 163 Y HN 0.312 nan 8.280 nan 0.000 0.509 164 Q N -0.430 119.396 119.800 0.045 0.000 2.170 164 Q HA -0.168 4.173 4.340 0.001 0.000 0.203 164 Q C 2.139 178.070 176.000 -0.115 0.000 0.976 164 Q CA 1.493 57.281 55.803 -0.025 0.000 0.858 164 Q CB -0.278 28.502 28.738 0.070 0.000 0.907 164 Q HN 0.516 nan 8.270 nan 0.000 0.433 165 L N -0.230 120.898 121.223 -0.159 0.000 2.027 165 L HA -0.111 4.229 4.340 0.001 0.000 0.206 165 L C 1.794 178.496 176.870 -0.279 0.000 1.074 165 L CA 1.681 56.362 54.840 -0.264 0.000 0.745 165 L CB -0.577 41.257 42.059 -0.374 0.000 0.898 165 L HN 0.028 nan 8.230 nan 0.000 0.433 166 F N 0.424 120.272 119.950 -0.170 0.000 2.161 166 F HA -0.182 4.346 4.527 0.002 0.000 0.300 166 F C 2.669 178.327 175.800 -0.238 0.000 1.089 166 F CA 1.518 59.400 58.000 -0.196 0.000 1.282 166 F CB -0.802 38.082 39.000 -0.194 0.000 1.010 166 F HN 0.095 nan 8.300 nan 0.000 0.485 167 R N 0.081 120.489 120.500 -0.155 0.000 2.070 167 R HA -0.151 4.189 4.340 0.001 0.000 0.233 167 R C 2.537 178.712 176.300 -0.209 0.000 1.137 167 R CA 1.769 57.780 56.100 -0.149 0.000 0.945 167 R CB -0.894 29.283 30.300 -0.205 0.000 0.845 167 R HN 0.395 nan 8.270 nan 0.000 0.430 168 S N 0.993 116.531 115.700 -0.270 0.000 2.402 168 S HA -0.139 4.332 4.470 0.001 0.000 0.233 168 S C 2.023 176.538 174.600 -0.141 0.000 1.030 168 S CA 1.119 59.122 58.200 -0.328 0.000 1.003 168 S CB -0.410 62.692 63.200 -0.164 0.000 0.813 168 S HN 0.248 nan 8.310 nan 0.000 0.477 169 L N 0.877 122.007 121.223 -0.155 0.000 2.162 169 L HA 0.157 4.498 4.340 0.001 0.000 0.205 169 L C 3.188 179.859 176.870 -0.330 0.000 1.086 169 L CA 0.812 55.479 54.840 -0.289 0.000 0.778 169 L CB -0.821 41.057 42.059 -0.302 0.000 0.928 169 L HN 0.451 nan 8.230 nan 0.000 0.446 170 A N -0.370 122.387 122.820 -0.104 0.000 1.940 170 A HA -0.299 4.022 4.320 0.001 0.000 0.219 170 A C 2.166 179.782 177.584 0.053 0.000 1.176 170 A CA 1.687 53.729 52.037 0.007 0.000 0.631 170 A CB -0.829 18.226 19.000 0.091 0.000 0.814 170 A HN 0.483 nan 8.150 nan 0.000 0.446 171 Y N 1.068 121.313 120.300 -0.091 0.000 2.109 171 Y HA -0.173 4.377 4.550 0.001 0.000 0.285 171 Y C 2.224 178.178 175.900 0.090 0.000 1.131 171 Y CA 2.058 60.132 58.100 -0.043 0.000 1.121 171 Y CB -0.254 38.077 38.460 -0.216 0.000 0.987 171 Y HN 0.399 nan 8.280 nan 0.000 0.495 172 I N -2.109 118.495 120.570 0.057 0.000 2.286 172 I HA -0.295 3.876 4.170 0.001 0.000 0.248 172 I C 1.909 178.171 176.117 0.241 0.000 1.115 172 I CA 1.998 63.393 61.300 0.158 0.000 1.392 172 I CB -1.028 37.153 38.000 0.301 0.000 1.065 172 I HN 0.278 nan 8.210 nan 0.000 0.418 173 H N 1.280 120.389 119.070 0.065 0.000 2.491 173 H HA -0.091 4.465 4.556 0.001 0.000 0.290 173 H C 2.592 177.908 175.328 -0.019 0.000 1.050 173 H CA 1.076 57.154 56.048 0.050 0.000 1.309 173 H CB 0.121 29.922 29.762 0.065 0.000 1.392 173 H HN 0.598 nan 8.280 nan 0.000 0.554 174 S N 0.402 116.101 115.700 -0.001 0.000 2.453 174 S HA -0.104 4.367 4.470 0.001 0.000 0.231 174 S C 1.451 175.852 174.600 -0.331 0.000 1.005 174 S CA 0.532 58.619 58.200 -0.189 0.000 0.949 174 S CB -0.512 62.511 63.200 -0.294 0.000 0.774 174 S HN 0.274 nan 8.310 nan 0.000 0.510 175 F N 2.167 122.052 119.950 -0.108 0.000 2.804 175 F HA 0.355 4.883 4.527 0.001 0.000 0.303 175 F C 2.002 177.776 175.800 -0.043 0.000 1.154 175 F CA 0.203 58.146 58.000 -0.094 0.000 1.401 175 F CB -0.273 38.639 39.000 -0.146 0.000 1.106 175 F HN 0.409 nan 8.300 nan 0.000 0.568 176 G N 1.215 110.078 108.800 0.105 0.000 2.168 176 G HA2 -0.342 3.619 3.960 0.001 0.000 0.263 176 G HA3 -0.342 3.619 3.960 0.001 0.000 0.263 176 G C 0.300 175.244 174.900 0.074 0.000 0.977 176 G CA 0.018 45.156 45.100 0.063 0.000 0.659 176 G HN 0.351 nan 8.290 nan 0.000 0.533 177 I N 0.511 121.168 120.570 0.145 0.000 2.395 177 I HA 0.387 4.558 4.170 0.001 0.000 0.289 177 I C 0.838 177.085 176.117 0.217 0.000 1.023 177 I CA -0.687 60.703 61.300 0.149 0.000 1.350 177 I CB 1.322 39.413 38.000 0.153 0.000 1.409 177 I HN 0.197 nan 8.210 nan 0.000 0.507 178 C N 6.581 125.974 119.300 0.156 0.000 2.329 178 C HA 0.265 4.726 4.460 0.001 0.000 0.329 178 C C 1.745 176.866 174.990 0.218 0.000 1.275 178 C CA -0.412 58.719 59.018 0.188 0.000 1.726 178 C CB 0.461 28.263 27.740 0.102 0.000 2.291 178 C HN 0.884 nan 8.230 nan 0.000 0.514 179 H N 3.601 122.772 119.070 0.168 0.000 2.363 179 H HA 0.015 4.571 4.556 0.001 0.000 0.301 179 H C 1.363 176.681 175.328 -0.016 0.000 1.074 179 H CA 2.110 58.174 56.048 0.027 0.000 1.354 179 H CB 0.109 29.820 29.762 -0.086 0.000 1.397 179 H HN 0.889 nan 8.280 nan 0.000 0.516 180 R N -0.415 120.185 120.500 0.167 0.000 3.922 180 R HA -0.186 4.155 4.340 0.001 0.000 0.447 180 R C -0.537 175.820 176.300 0.096 0.000 1.035 180 R CA 1.194 57.344 56.100 0.085 0.000 1.289 180 R CB -1.665 28.646 30.300 0.018 0.000 1.906 180 R HN 0.363 nan 8.270 nan 0.000 0.540 181 D N 0.244 120.810 120.400 0.275 0.000 3.100 181 D HA 0.197 4.837 4.640 0.001 0.000 0.350 181 D C -0.501 175.870 176.300 0.118 0.000 1.310 181 D CA -0.294 53.811 54.000 0.175 0.000 0.741 181 D CB 0.329 41.163 40.800 0.056 0.000 1.248 181 D HN 0.042 nan 8.370 nan 0.000 0.527 182 I N 2.440 123.010 120.570 0.000 0.000 2.471 182 I HA 0.248 4.418 4.170 0.001 0.000 0.286 182 I C 0.576 176.519 176.117 -0.290 0.000 1.079 182 I CA 0.180 61.322 61.300 -0.263 0.000 1.398 182 I CB 0.391 38.260 38.000 -0.218 0.000 1.403 182 I HN 0.263 nan 8.210 nan 0.000 0.530 183 K N 6.154 126.292 120.400 -0.436 0.000 2.597 183 K HA 0.458 4.779 4.320 0.001 0.000 0.282 183 K C -2.930 173.366 176.600 -0.507 0.000 0.975 183 K CA -1.319 54.520 56.287 -0.746 0.000 0.867 183 K CB 1.522 33.658 32.500 -0.607 0.000 1.465 183 K HN -0.080 nan 8.250 nan 0.000 0.417 184 P HA -0.260 nan 4.420 nan 0.000 0.217 184 P C 0.758 177.987 177.300 -0.119 0.000 1.148 184 P CA 1.425 64.417 63.100 -0.180 0.000 0.828 184 P CB 0.110 31.830 31.700 0.033 0.000 0.783 185 Q N -1.909 117.781 119.800 -0.183 0.000 2.435 185 Q HA 0.009 4.350 4.340 0.001 0.000 0.207 185 Q C 0.876 176.772 176.000 -0.173 0.000 0.956 185 Q CA 0.887 56.587 55.803 -0.172 0.000 0.917 185 Q CB -0.798 27.756 28.738 -0.306 0.000 0.997 185 Q HN 0.291 nan 8.270 nan 0.000 0.497 186 N N 0.672 119.246 118.700 -0.210 0.000 2.336 186 N HA 0.177 4.917 4.740 0.001 0.000 0.189 186 N C -0.363 175.015 175.510 -0.220 0.000 1.113 186 N CA 0.232 53.154 53.050 -0.213 0.000 0.858 186 N CB 0.447 38.791 38.487 -0.238 0.000 0.970 186 N HN 0.242 nan 8.380 nan 0.000 0.471 187 L N 1.687 122.784 121.223 -0.210 0.000 2.313 187 L HA 0.399 4.739 4.340 0.001 0.000 0.273 187 L C -0.316 176.432 176.870 -0.203 0.000 1.028 187 L CA -0.388 54.323 54.840 -0.215 0.000 0.871 187 L CB 0.898 42.817 42.059 -0.234 0.000 1.242 187 L HN -0.202 nan 8.230 nan 0.000 0.434 188 L N 4.143 125.257 121.223 -0.181 0.000 2.395 188 L HA 0.505 4.846 4.340 0.001 0.000 0.269 188 L C -0.283 176.464 176.870 -0.205 0.000 1.133 188 L CA -0.339 54.392 54.840 -0.182 0.000 0.812 188 L CB 1.136 43.099 42.059 -0.160 0.000 1.125 188 L HN 0.457 nan 8.230 nan 0.000 0.452 189 L N 2.322 123.415 121.223 -0.217 0.000 2.436 189 L HA 0.362 4.703 4.340 0.001 0.000 0.268 189 L C -0.727 176.052 176.870 -0.152 0.000 0.974 189 L CA -0.548 54.158 54.840 -0.222 0.000 0.826 189 L CB 2.500 44.365 42.059 -0.324 0.000 1.291 189 L HN 0.573 nan 8.230 nan 0.000 0.406 190 D N 5.242 125.587 120.400 -0.091 0.000 2.316 190 D HA 0.180 4.821 4.640 0.001 0.000 0.245 190 D C -1.674 174.619 176.300 -0.011 0.000 1.171 190 D CA -1.523 52.445 54.000 -0.053 0.000 0.856 190 D CB 2.191 42.974 40.800 -0.029 0.000 1.090 190 D HN 0.263 nan 8.370 nan 0.000 0.476 191 P HA -0.092 nan 4.420 nan 0.000 0.219 191 P C 0.571 177.890 177.300 0.032 0.000 1.150 191 P CA 0.777 63.871 63.100 -0.010 0.000 0.814 191 P CB 0.713 32.388 31.700 -0.041 0.000 0.787 192 D N -0.240 120.179 120.400 0.031 0.000 2.120 192 D HA -0.080 4.561 4.640 0.001 0.000 0.202 192 D C 1.987 178.323 176.300 0.060 0.000 0.972 192 D CA 2.046 56.072 54.000 0.044 0.000 0.837 192 D CB -0.930 39.888 40.800 0.029 0.000 0.989 192 D HN 0.291 nan 8.370 nan 0.000 0.469 193 T N -1.992 112.592 114.554 0.050 0.000 3.100 193 T HA 0.368 4.719 4.350 0.001 0.000 0.253 193 T C 1.384 176.131 174.700 0.079 0.000 1.118 193 T CA 0.845 62.974 62.100 0.047 0.000 1.058 193 T CB 0.149 69.030 68.868 0.022 0.000 0.953 193 T HN 0.192 nan 8.240 nan 0.000 0.515 194 A N 0.098 122.999 122.820 0.135 0.000 2.829 194 A HA -0.121 4.200 4.320 0.001 0.000 0.267 194 A C 0.519 178.229 177.584 0.209 0.000 1.370 194 A CA 0.760 52.944 52.037 0.246 0.000 0.900 194 A CB -2.692 16.457 19.000 0.248 0.000 1.044 194 A HN 0.651 nan 8.150 nan 0.000 0.691 195 V N 0.209 120.181 119.914 0.097 0.000 2.572 195 V HA 0.368 4.488 4.120 0.001 0.000 0.291 195 V C 0.649 176.760 176.094 0.027 0.000 1.039 195 V CA 0.901 63.230 62.300 0.048 0.000 1.055 195 V CB 1.347 33.169 31.823 -0.002 0.000 0.969 195 V HN 0.620 nan 8.190 nan 0.000 0.482 196 L N 6.300 127.540 121.223 0.027 0.000 2.307 196 L HA 0.585 4.926 4.340 0.001 0.000 0.284 196 L C -0.251 176.590 176.870 -0.049 0.000 1.023 196 L CA -0.429 54.383 54.840 -0.046 0.000 0.810 196 L CB 1.094 43.138 42.059 -0.025 0.000 1.231 196 L HN 0.577 nan 8.230 nan 0.000 0.423 197 K N 5.314 125.669 120.400 -0.076 0.000 2.413 197 K HA 0.362 4.683 4.320 0.001 0.000 0.257 197 K C -1.140 175.425 176.600 -0.058 0.000 0.946 197 K CA -0.862 55.397 56.287 -0.046 0.000 0.823 197 K CB 2.167 34.642 32.500 -0.040 0.000 1.109 197 K HN 0.406 nan 8.250 nan 0.000 0.427 198 L N 4.219 125.425 121.223 -0.028 0.000 2.453 198 L HA 0.134 4.474 4.340 0.001 0.000 0.272 198 L C -0.138 176.765 176.870 0.055 0.000 1.182 198 L CA 0.236 55.043 54.840 -0.056 0.000 0.858 198 L CB 0.051 42.084 42.059 -0.044 0.000 1.120 198 L HN 0.918 nan 8.230 nan 0.000 0.474 199 C N 2.087 121.356 119.300 -0.051 0.000 3.235 199 C HA 0.752 5.213 4.460 0.001 0.000 0.351 199 C C -0.071 174.854 174.990 -0.108 0.000 1.520 199 C CA -0.540 58.494 59.018 0.026 0.000 1.474 199 C CB 1.257 28.987 27.740 -0.017 0.000 2.019 199 C HN 0.963 nan 8.230 nan 0.000 0.446 200 D N -0.549 119.817 120.400 -0.057 0.000 3.437 200 D HA -0.168 4.473 4.640 0.001 0.000 0.243 200 D C -0.557 175.522 176.300 -0.368 0.000 1.104 200 D CA 0.367 54.266 54.000 -0.169 0.000 1.009 200 D CB -1.310 39.365 40.800 -0.210 0.000 0.937 200 D HN 0.591 nan 8.370 nan 0.000 0.417 201 F N 0.331 120.192 119.950 -0.149 0.000 2.663 201 F HA 0.349 4.877 4.527 0.002 0.000 0.299 201 F C 2.310 177.984 175.800 -0.210 0.000 1.143 201 F CA 0.329 58.195 58.000 -0.224 0.000 1.387 201 F CB 0.411 39.339 39.000 -0.119 0.000 1.019 201 F HN 0.377 nan 8.300 nan 0.000 0.523 202 G N -0.708 108.013 108.800 -0.131 0.000 2.471 202 G HA2 -0.170 3.791 3.960 0.001 0.000 0.219 202 G HA3 -0.170 3.791 3.960 0.001 0.000 0.219 202 G C 1.466 176.312 174.900 -0.090 0.000 1.125 202 G CA 0.950 46.000 45.100 -0.083 0.000 0.775 202 G HN 0.362 nan 8.290 nan 0.000 0.548 203 S N -0.174 115.424 115.700 -0.171 0.000 2.539 203 S HA 0.560 5.031 4.470 0.001 0.000 0.221 203 S C 1.026 175.550 174.600 -0.126 0.000 0.987 203 S CA 0.007 58.129 58.200 -0.131 0.000 0.929 203 S CB 0.766 63.891 63.200 -0.126 0.000 0.832 203 S HN 0.563 nan 8.310 nan 0.000 0.492 204 A N 2.209 124.939 122.820 -0.149 0.000 2.425 204 A HA 0.604 4.925 4.320 0.001 0.000 0.249 204 A C 0.164 177.747 177.584 -0.000 0.000 1.084 204 A CA 0.022 52.025 52.037 -0.058 0.000 0.781 204 A CB 0.330 19.378 19.000 0.080 0.000 1.019 204 A HN 0.322 nan 8.150 nan 0.000 0.490 205 K N 1.122 121.536 120.400 0.024 0.000 2.527 205 K HA 0.309 4.630 4.320 0.001 0.000 0.260 205 K C -0.731 175.881 176.600 0.020 0.000 0.937 205 K CA -0.532 55.760 56.287 0.008 0.000 0.826 205 K CB 1.497 33.990 32.500 -0.012 0.000 1.359 205 K HN 0.842 nan 8.250 nan 0.000 0.434 206 Q N 4.598 124.399 119.800 0.003 0.000 2.271 206 Q HA 0.150 4.491 4.340 0.001 0.000 0.273 206 Q C -1.084 174.903 176.000 -0.023 0.000 1.051 206 Q CA -0.147 55.658 55.803 0.003 0.000 0.901 206 Q CB 0.470 29.208 28.738 -0.001 0.000 1.174 206 Q HN 0.485 nan 8.270 nan 0.000 0.385 207 L N 5.281 126.487 121.223 -0.028 0.000 2.261 207 L HA 0.331 4.671 4.340 0.001 0.000 0.289 207 L C -0.685 176.147 176.870 -0.063 0.000 1.059 207 L CA -0.874 53.925 54.840 -0.068 0.000 0.816 207 L CB 1.065 43.076 42.059 -0.080 0.000 1.191 207 L HN 0.473 nan 8.230 nan 0.000 0.431 208 V N 4.180 124.051 119.914 -0.072 0.000 2.383 208 V HA 0.274 4.395 4.120 0.001 0.000 0.275 208 V C 0.662 176.715 176.094 -0.070 0.000 1.036 208 V CA -0.709 61.556 62.300 -0.057 0.000 0.889 208 V CB 1.327 33.121 31.823 -0.047 0.000 0.985 208 V HN 0.735 nan 8.190 nan 0.000 0.459 209 R N 3.281 123.748 120.500 -0.056 0.000 2.585 209 R HA 0.241 4.581 4.340 0.001 0.000 0.275 209 R C 1.342 177.609 176.300 -0.054 0.000 1.018 209 R CA 1.242 57.308 56.100 -0.056 0.000 1.072 209 R CB 0.068 30.345 30.300 -0.038 0.000 0.953 209 R HN 1.160 nan 8.270 nan 0.000 0.419 210 G N 2.697 111.461 108.800 -0.060 0.000 2.212 210 G HA2 -0.314 3.647 3.960 0.001 0.000 0.266 210 G HA3 -0.314 3.647 3.960 0.001 0.000 0.266 210 G C -0.145 174.717 174.900 -0.063 0.000 0.978 210 G CA 0.599 45.667 45.100 -0.054 0.000 0.632 210 G HN 0.678 nan 8.290 nan 0.000 0.537 211 E N 1.767 121.920 120.200 -0.079 0.000 2.301 211 E HA 0.433 4.784 4.350 0.001 0.000 0.275 211 E C -2.146 174.378 176.600 -0.126 0.000 1.030 211 E CA -1.574 54.773 56.400 -0.089 0.000 0.852 211 E CB 1.334 30.981 29.700 -0.089 0.000 1.060 211 E HN 0.260 nan 8.360 nan 0.000 0.401 212 P HA 0.200 nan 4.420 nan 0.000 0.282 212 P C -1.015 176.182 177.300 -0.171 0.000 1.249 212 P CA -0.482 62.538 63.100 -0.134 0.000 0.806 212 P CB 1.003 32.658 31.700 -0.075 0.000 0.984 213 N N 0.181 118.732 118.700 -0.250 0.000 2.262 213 N HA 0.268 5.009 4.740 0.001 0.000 0.295 213 N C -0.541 174.934 175.510 -0.059 0.000 1.161 213 N CA -0.675 52.245 53.050 -0.217 0.000 0.767 213 N CB 2.482 40.727 38.487 -0.404 0.000 1.499 213 N HN 0.249 nan 8.380 nan 0.000 0.476 214 V N -0.129 119.742 119.914 -0.071 0.000 2.673 214 V HA 0.095 4.216 4.120 0.001 0.000 0.303 214 V C 1.286 177.310 176.094 -0.116 0.000 1.046 214 V CA 0.100 62.273 62.300 -0.211 0.000 1.126 214 V CB 0.697 32.123 31.823 -0.660 0.000 0.934 214 V HN 0.844 nan 8.190 nan 0.000 0.487 215 S N 2.683 118.335 115.700 -0.080 0.000 2.577 215 S HA 0.105 4.576 4.470 0.001 0.000 0.219 215 S C 0.813 175.376 174.600 -0.063 0.000 0.962 215 S CA 0.365 58.559 58.200 -0.011 0.000 0.921 215 S CB -0.631 62.622 63.200 0.088 0.000 0.789 215 S HN 1.217 nan 8.310 nan 0.000 0.497 216 Y N 0.794 121.104 120.300 0.017 0.000 2.607 216 Y HA 0.597 5.149 4.550 0.003 0.000 0.266 216 Y C 0.098 175.992 175.900 -0.009 0.000 1.178 216 Y CA -2.348 55.749 58.100 -0.005 0.000 1.226 216 Y CB -1.121 37.342 38.460 0.006 0.000 1.144 216 Y HN 0.219 nan 8.280 nan 0.000 0.528 217 I N -1.165 119.320 120.570 -0.142 0.000 3.079 217 I HA 0.437 4.607 4.170 0.001 0.000 0.295 217 I C 0.652 176.752 176.117 -0.028 0.000 1.094 217 I CA -1.412 59.849 61.300 -0.066 0.000 1.295 217 I CB 0.098 38.033 38.000 -0.109 0.000 1.443 217 I HN 0.308 nan 8.210 nan 0.000 0.607 218 C N 2.014 121.318 119.300 0.007 0.000 0.168 218 C HA -0.075 4.386 4.460 0.001 0.000 0.017 218 C C 0.338 175.373 174.990 0.075 0.000 0.171 218 C CA 0.030 59.074 59.018 0.043 0.000 0.499 218 C CB -1.947 25.807 27.740 0.023 0.000 3.212 218 C HN 1.120 nan 8.230 nan 0.000 1.118 219 S N 4.813 120.589 115.700 0.126 0.000 2.562 219 S HA 0.590 5.061 4.470 0.001 0.000 0.275 219 S C 0.170 174.856 174.600 0.143 0.000 1.281 219 S CA -0.289 57.987 58.200 0.126 0.000 1.045 219 S CB 1.029 64.316 63.200 0.145 0.000 0.962 219 S HN 0.919 nan 8.310 nan 0.000 0.503 220 R N 1.622 122.127 120.500 0.007 0.000 2.698 220 R HA 0.097 4.438 4.340 0.001 0.000 0.266 220 R C -0.161 176.090 176.300 -0.082 0.000 1.026 220 R CA 0.295 56.377 56.100 -0.029 0.000 1.102 220 R CB -0.313 29.922 30.300 -0.107 0.000 0.978 220 R HN 0.969 nan 8.270 nan 0.000 0.436 221 Y N -1.421 118.771 120.300 -0.180 0.000 2.977 221 Y HA -0.372 4.179 4.550 0.002 0.000 0.457 221 Y C 0.631 176.256 175.900 -0.458 0.000 1.381 221 Y CA 0.901 58.743 58.100 -0.430 0.000 2.219 221 Y CB -1.397 36.551 38.460 -0.853 0.000 0.937 221 Y HN 0.617 nan 8.280 nan 0.000 0.476 222 Y N 0.670 121.180 120.300 0.351 0.000 2.458 222 Y HA 0.288 4.838 4.550 0.001 0.000 0.256 222 Y C 0.899 177.029 175.900 0.384 0.000 1.159 222 Y CA -0.270 58.023 58.100 0.322 0.000 1.261 222 Y CB 0.264 38.836 38.460 0.186 0.000 1.119 222 Y HN -0.103 nan 8.280 nan 0.000 0.524 223 R N 1.288 121.981 120.500 0.321 0.000 2.298 223 R HA 0.515 4.856 4.340 0.001 0.000 0.310 223 R C 0.323 176.543 176.300 -0.133 0.000 1.068 223 R CA -0.331 55.839 56.100 0.117 0.000 0.957 223 R CB 0.680 30.980 30.300 0.001 0.000 1.003 223 R HN 0.169 nan 8.270 nan 0.000 0.454 224 A N 5.508 128.097 122.820 -0.386 0.000 2.483 224 A HA 0.132 4.453 4.320 0.001 0.000 0.238 224 A C -1.383 175.711 177.584 -0.818 0.000 1.070 224 A CA -1.114 50.268 52.037 -1.091 0.000 0.770 224 A CB 0.028 18.738 19.000 -0.484 0.000 1.008 224 A HN 0.593 nan 8.150 nan 0.000 0.497 225 P HA -0.179 nan 4.420 nan 0.000 0.220 225 P C 1.053 178.202 177.300 -0.252 0.000 1.148 225 P CA 1.428 64.180 63.100 -0.579 0.000 0.803 225 P CB 0.073 31.522 31.700 -0.418 0.000 0.782 226 E N 0.713 120.835 120.200 -0.130 0.000 2.204 226 E HA -0.116 4.234 4.350 0.001 0.000 0.194 226 E C 2.034 178.622 176.600 -0.020 0.000 0.989 226 E CA 0.810 57.239 56.400 0.048 0.000 0.824 226 E CB -1.192 28.537 29.700 0.049 0.000 0.756 226 E HN 0.286 nan 8.360 nan 0.000 0.477 227 L N 0.513 121.632 121.223 -0.173 0.000 2.056 227 L HA -0.082 4.259 4.340 0.001 0.000 0.207 227 L C 2.789 179.576 176.870 -0.138 0.000 1.078 227 L CA 0.957 55.684 54.840 -0.189 0.000 0.749 227 L CB -0.406 41.495 42.059 -0.263 0.000 0.901 227 L HN 0.059 nan 8.230 nan 0.000 0.433 228 I N -0.766 119.666 120.570 -0.230 0.000 2.179 228 I HA -0.290 3.881 4.170 0.001 0.000 0.242 228 I C 2.025 178.003 176.117 -0.232 0.000 1.088 228 I CA 1.345 62.478 61.300 -0.277 0.000 1.357 228 I CB -0.338 37.390 38.000 -0.454 0.000 1.051 228 I HN 0.083 nan 8.210 nan 0.000 0.409 229 F N 1.482 121.373 119.950 -0.098 0.000 2.664 229 F HA 0.040 4.568 4.527 0.002 0.000 0.297 229 F C 1.920 177.698 175.800 -0.037 0.000 1.164 229 F CA 0.836 58.791 58.000 -0.076 0.000 1.472 229 F CB -1.214 37.726 39.000 -0.100 0.000 1.108 229 F HN 0.269 nan 8.300 nan 0.000 0.596 230 G N -0.172 108.698 108.800 0.116 0.000 2.143 230 G HA2 -0.162 3.799 3.960 0.001 0.000 0.248 230 G HA3 -0.162 3.799 3.960 0.001 0.000 0.248 230 G C 0.487 175.458 174.900 0.118 0.000 0.991 230 G CA -0.070 45.093 45.100 0.105 0.000 0.689 230 G HN 0.706 nan 8.290 nan 0.000 0.522 231 A N -0.027 122.874 122.820 0.134 0.000 2.498 231 A HA 0.632 4.953 4.320 0.001 0.000 0.239 231 A C 1.503 179.226 177.584 0.231 0.000 1.068 231 A CA 1.516 53.644 52.037 0.152 0.000 0.766 231 A CB 0.299 19.392 19.000 0.155 0.000 1.003 231 A HN 1.550 nan 8.150 nan 0.000 0.497 232 T N -1.795 112.839 114.554 0.132 0.000 3.044 232 T HA 0.131 4.482 4.350 0.001 0.000 0.260 232 T C 0.181 174.784 174.700 -0.162 0.000 1.019 232 T CA 0.532 62.661 62.100 0.049 0.000 0.921 232 T CB 0.003 68.876 68.868 0.008 0.000 1.053 232 T HN 0.683 nan 8.240 nan 0.000 0.533 233 D N 1.016 121.366 120.400 -0.083 0.000 2.559 233 D HA 0.091 4.731 4.640 0.001 0.000 0.234 233 D C 0.229 176.464 176.300 -0.109 0.000 1.226 233 D CA -0.837 53.081 54.000 -0.136 0.000 0.830 233 D CB -0.947 39.820 40.800 -0.055 0.000 1.028 233 D HN 0.605 nan 8.370 nan 0.000 0.492 234 Y N 0.481 120.769 120.300 -0.020 0.000 2.330 234 Y HA 0.494 5.045 4.550 0.001 0.000 0.341 234 Y C 0.877 176.765 175.900 -0.020 0.000 1.278 234 Y CA -0.958 57.133 58.100 -0.015 0.000 1.453 234 Y CB 0.162 38.612 38.460 -0.016 0.000 1.342 234 Y HN -0.054 nan 8.280 nan 0.000 0.590 235 T N -2.437 112.233 114.554 0.193 0.000 2.870 235 T HA 0.319 4.670 4.350 0.001 0.000 0.277 235 T C 0.758 175.526 174.700 0.115 0.000 1.000 235 T CA -0.453 61.698 62.100 0.085 0.000 0.982 235 T CB 1.043 69.937 68.868 0.043 0.000 1.249 235 T HN 0.638 nan 8.240 nan 0.000 0.589 236 S N 0.794 116.471 115.700 -0.038 0.000 2.469 236 S HA -0.078 4.393 4.470 0.001 0.000 0.238 236 S C 2.074 176.650 174.600 -0.040 0.000 0.998 236 S CA 1.125 59.197 58.200 -0.213 0.000 0.957 236 S CB -0.741 62.017 63.200 -0.738 0.000 0.764 236 S HN 0.907 nan 8.310 nan 0.000 0.514 237 S N 1.980 117.722 115.700 0.071 0.000 2.595 237 S HA -0.035 4.436 4.470 0.001 0.000 0.235 237 S C 1.618 176.355 174.600 0.229 0.000 0.974 237 S CA 0.560 58.868 58.200 0.179 0.000 0.942 237 S CB -1.060 62.239 63.200 0.165 0.000 0.766 237 S HN 0.767 nan 8.310 nan 0.000 0.536 238 I N -0.956 119.726 120.570 0.187 0.000 2.439 238 I HA -0.041 4.130 4.170 0.001 0.000 0.251 238 I C 1.572 177.845 176.117 0.260 0.000 1.139 238 I CA 1.283 62.690 61.300 0.178 0.000 1.438 238 I CB -0.523 37.481 38.000 0.007 0.000 1.085 238 I HN -0.026 nan 8.210 nan 0.000 0.427 239 D N 1.687 122.244 120.400 0.262 0.000 2.182 239 D HA -0.123 4.518 4.640 0.001 0.000 0.201 239 D C 2.465 178.930 176.300 0.276 0.000 0.986 239 D CA 1.376 55.541 54.000 0.276 0.000 0.847 239 D CB -0.175 40.855 40.800 0.383 0.000 0.942 239 D HN 0.347 nan 8.370 nan 0.000 0.467 240 V N 0.493 120.610 119.914 0.339 0.000 2.323 240 V HA -0.154 3.966 4.120 0.001 0.000 0.244 240 V C 2.197 178.476 176.094 0.308 0.000 1.041 240 V CA 1.028 63.536 62.300 0.347 0.000 1.025 240 V CB -0.519 31.500 31.823 0.327 0.000 0.656 240 V HN 0.366 nan 8.190 nan 0.000 0.451 241 W N 1.379 122.786 121.300 0.179 0.000 2.290 241 W HA -0.316 4.344 4.660 0.001 0.000 0.328 241 W C 2.565 179.199 176.519 0.191 0.000 1.272 241 W CA 2.707 60.155 57.345 0.172 0.000 1.262 241 W CB -0.637 28.906 29.460 0.138 0.000 1.151 241 W HN 0.321 nan 8.180 nan 0.000 0.473 242 S N 0.655 116.590 115.700 0.392 0.000 2.370 242 S HA -0.187 4.284 4.470 0.001 0.000 0.226 242 S C 2.065 176.732 174.600 0.111 0.000 1.033 242 S CA 1.923 60.299 58.200 0.295 0.000 1.011 242 S CB -0.882 62.466 63.200 0.247 0.000 0.852 242 S HN 0.409 nan 8.310 nan 0.000 0.457 243 A N 1.363 124.211 122.820 0.047 0.000 1.933 243 A HA 0.085 4.406 4.320 0.001 0.000 0.218 243 A C 2.337 179.898 177.584 -0.039 0.000 1.175 243 A CA 1.678 53.659 52.037 -0.094 0.000 0.628 243 A CB -1.358 17.488 19.000 -0.256 0.000 0.814 243 A HN 0.525 nan 8.150 nan 0.000 0.444 244 G N -0.931 107.873 108.800 0.008 0.000 2.422 244 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 244 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 244 G C 1.530 176.356 174.900 -0.123 0.000 1.146 244 G CA 1.319 46.375 45.100 -0.073 0.000 0.769 244 G HN 0.528 nan 8.290 nan 0.000 0.547 245 C N -0.105 119.135 119.300 -0.101 0.000 2.440 245 C HA 0.030 4.491 4.460 0.001 0.000 0.278 245 C C 3.036 178.092 174.990 0.111 0.000 1.295 245 C CA 0.555 59.573 59.018 0.000 0.000 1.738 245 C CB -0.862 27.006 27.740 0.213 0.000 1.987 245 C HN 0.297 nan 8.230 nan 0.000 0.492 246 V N 1.063 121.043 119.914 0.109 0.000 2.287 246 V HA -0.217 3.904 4.120 0.001 0.000 0.248 246 V C 2.391 178.501 176.094 0.026 0.000 1.053 246 V CA 2.086 64.418 62.300 0.053 0.000 1.027 246 V CB -0.834 30.948 31.823 -0.070 0.000 0.646 246 V HN 0.508 nan 8.190 nan 0.000 0.447 247 L N 1.086 122.303 121.223 -0.009 0.000 1.989 247 L HA -0.112 4.229 4.340 0.001 0.000 0.211 247 L C 2.498 179.346 176.870 -0.036 0.000 1.071 247 L CA 2.515 57.340 54.840 -0.025 0.000 0.749 247 L CB -1.149 40.871 42.059 -0.064 0.000 0.890 247 L HN 0.220 nan 8.230 nan 0.000 0.431 248 A N -0.827 121.982 122.820 -0.017 0.000 1.948 248 A HA -0.317 4.003 4.320 0.001 0.000 0.220 248 A C 2.343 179.993 177.584 0.110 0.000 1.177 248 A CA 2.081 54.185 52.037 0.110 0.000 0.636 248 A CB -0.821 18.212 19.000 0.056 0.000 0.815 248 A HN 0.697 nan 8.150 nan 0.000 0.449 249 E N -0.224 120.004 120.200 0.047 0.000 2.107 249 E HA -0.106 4.245 4.350 0.001 0.000 0.191 249 E C 1.916 178.558 176.600 0.070 0.000 0.982 249 E CA 0.790 57.225 56.400 0.059 0.000 0.809 249 E CB -0.223 29.546 29.700 0.114 0.000 0.756 249 E HN 0.622 nan 8.360 nan 0.000 0.459 250 L N 0.662 121.923 121.223 0.063 0.000 2.079 250 L HA -0.215 4.126 4.340 0.001 0.000 0.210 250 L C 2.532 179.425 176.870 0.037 0.000 1.081 250 L CA 0.964 55.835 54.840 0.053 0.000 0.752 250 L CB -0.365 41.734 42.059 0.067 0.000 0.896 250 L HN 0.287 nan 8.230 nan 0.000 0.433 251 L N -0.875 120.364 121.223 0.027 0.000 2.044 251 L HA -0.185 4.156 4.340 0.001 0.000 0.205 251 L C 2.418 179.365 176.870 0.127 0.000 1.075 251 L CA 1.033 55.880 54.840 0.012 0.000 0.747 251 L CB -0.374 41.576 42.059 -0.182 0.000 0.903 251 L HN 0.237 nan 8.230 nan 0.000 0.435 252 L N -0.540 120.792 121.223 0.182 0.000 2.217 252 L HA 0.007 4.347 4.340 0.001 0.000 0.211 252 L C 1.694 178.601 176.870 0.060 0.000 1.107 252 L CA 0.917 55.832 54.840 0.126 0.000 0.783 252 L CB -0.548 41.536 42.059 0.043 0.000 0.919 252 L HN 0.556 nan 8.230 nan 0.000 0.442 253 G N -0.076 108.759 108.800 0.057 0.000 2.176 253 G HA2 -0.255 3.706 3.960 0.001 0.000 0.253 253 G HA3 -0.255 3.706 3.960 0.001 0.000 0.253 253 G C 0.141 175.062 174.900 0.035 0.000 0.979 253 G CA 0.439 45.569 45.100 0.049 0.000 0.641 253 G HN 0.512 nan 8.290 nan 0.000 0.530 254 Q N -1.381 118.429 119.800 0.017 0.000 2.575 254 Q HA 0.626 4.967 4.340 0.001 0.000 0.290 254 Q C -3.396 172.582 176.000 -0.036 0.000 0.963 254 Q CA -2.206 53.597 55.803 0.000 0.000 0.783 254 Q CB 1.482 30.203 28.738 -0.029 0.000 1.467 254 Q HN 0.083 nan 8.270 nan 0.000 0.402 255 P HA 0.033 nan 4.420 nan 0.000 0.264 255 P C -0.003 177.125 177.300 -0.287 0.000 1.183 255 P CA 0.191 63.188 63.100 -0.172 0.000 0.763 255 P CB 0.550 32.033 31.700 -0.362 0.000 0.807 256 I N 1.994 122.337 120.570 -0.379 0.000 2.500 256 I HA -0.039 4.131 4.170 0.001 0.000 0.252 256 I C 0.058 175.818 176.117 -0.596 0.000 1.142 256 I CA 1.045 61.985 61.300 -0.599 0.000 1.451 256 I CB 0.220 37.694 38.000 -0.876 0.000 1.093 256 I HN 0.124 nan 8.210 nan 0.000 0.430 257 F N 2.795 122.624 119.950 -0.201 0.000 2.530 257 F HA 0.458 4.985 4.527 0.001 0.000 0.318 257 F C -2.242 173.374 175.800 -0.307 0.000 1.356 257 F CA -3.321 54.578 58.000 -0.169 0.000 1.135 257 F CB -0.523 38.469 39.000 -0.013 0.000 1.315 257 F HN -0.049 nan 8.300 nan 0.000 0.549 258 P HA 0.615 nan 4.420 nan 0.000 0.277 258 P C -0.013 177.198 177.300 -0.148 0.000 1.271 258 P CA -0.232 62.493 63.100 -0.625 0.000 0.795 258 P CB 1.984 33.336 31.700 -0.579 0.000 1.101 259 G N -0.041 108.781 108.800 0.036 0.000 2.282 259 G HA2 0.063 4.024 3.960 0.001 0.000 0.274 259 G HA3 0.063 4.024 3.960 0.001 0.000 0.274 259 G C -0.411 174.588 174.900 0.164 0.000 1.718 259 G CA -0.484 44.670 45.100 0.090 0.000 0.927 259 G HN 0.314 nan 8.290 nan 0.000 0.733 260 D N -0.147 120.316 120.400 0.105 0.000 2.347 260 D HA 0.139 4.780 4.640 0.001 0.000 0.213 260 D C 1.624 177.954 176.300 0.050 0.000 0.985 260 D CA 1.494 55.544 54.000 0.084 0.000 0.879 260 D CB 0.549 41.385 40.800 0.060 0.000 0.919 260 D HN 0.696 nan 8.370 nan 0.000 0.526 261 S N -2.053 113.670 115.700 0.038 0.000 2.632 261 S HA 0.567 5.038 4.470 0.001 0.000 0.289 261 S C 1.361 175.960 174.600 -0.002 0.000 1.115 261 S CA -0.427 57.782 58.200 0.015 0.000 0.889 261 S CB 1.792 64.998 63.200 0.009 0.000 1.116 261 S HN -0.029 nan 8.310 nan 0.000 0.486 262 G N 0.583 109.367 108.800 -0.027 0.000 2.469 262 G HA2 -0.180 3.780 3.960 0.001 0.000 0.220 262 G HA3 -0.180 3.780 3.960 0.001 0.000 0.220 262 G C 1.115 175.960 174.900 -0.091 0.000 1.136 262 G CA 1.297 46.351 45.100 -0.076 0.000 0.759 262 G HN 0.747 nan 8.290 nan 0.000 0.562 263 V N 1.277 121.160 119.914 -0.052 0.000 2.343 263 V HA -0.137 3.984 4.120 0.001 0.000 0.247 263 V C 2.452 178.526 176.094 -0.035 0.000 1.051 263 V CA 2.083 64.359 62.300 -0.041 0.000 1.036 263 V CB -0.477 31.344 31.823 -0.003 0.000 0.654 263 V HN 0.235 nan 8.190 nan 0.000 0.451 264 D N -0.268 120.122 120.400 -0.016 0.000 2.178 264 D HA -0.136 4.505 4.640 0.001 0.000 0.202 264 D C 2.356 178.649 176.300 -0.012 0.000 0.974 264 D CA 1.038 55.035 54.000 -0.005 0.000 0.841 264 D CB -0.162 40.645 40.800 0.013 0.000 0.953 264 D HN 0.535 nan 8.370 nan 0.000 0.478 265 Q N 0.040 119.826 119.800 -0.023 0.000 2.046 265 Q HA -0.028 4.313 4.340 0.001 0.000 0.200 265 Q C 2.485 178.426 176.000 -0.099 0.000 0.975 265 Q CA 0.691 56.477 55.803 -0.029 0.000 0.836 265 Q CB -0.095 28.629 28.738 -0.023 0.000 0.896 265 Q HN 0.269 nan 8.270 nan 0.000 0.428 266 L N 0.026 121.161 121.223 -0.146 0.000 2.043 266 L HA -0.223 4.118 4.340 0.001 0.000 0.212 266 L C 2.341 179.156 176.870 -0.090 0.000 1.075 266 L CA 0.825 55.564 54.840 -0.168 0.000 0.752 266 L CB -0.581 41.354 42.059 -0.208 0.000 0.891 266 L HN 0.122 nan 8.230 nan 0.000 0.432 267 V N -0.535 119.348 119.914 -0.051 0.000 2.343 267 V HA -0.240 3.881 4.120 0.001 0.000 0.247 267 V C 2.546 178.636 176.094 -0.007 0.000 1.051 267 V CA 1.633 63.922 62.300 -0.017 0.000 1.036 267 V CB -0.476 31.344 31.823 -0.004 0.000 0.654 267 V HN 0.432 nan 8.190 nan 0.000 0.451 268 E N -0.059 120.143 120.200 0.004 0.000 2.110 268 E HA -0.136 4.215 4.350 0.001 0.000 0.193 268 E C 2.149 178.793 176.600 0.072 0.000 0.988 268 E CA 1.230 57.678 56.400 0.080 0.000 0.804 268 E CB -0.275 29.518 29.700 0.155 0.000 0.745 268 E HN 0.586 nan 8.360 nan 0.000 0.458 269 I N 0.578 121.023 120.570 -0.208 0.000 2.179 269 I HA -0.251 3.920 4.170 0.001 0.000 0.242 269 I C 2.393 178.429 176.117 -0.134 0.000 1.088 269 I CA 0.935 61.916 61.300 -0.532 0.000 1.357 269 I CB -0.224 37.412 38.000 -0.607 0.000 1.051 269 I HN 0.015 nan 8.210 nan 0.000 0.409 270 I N 0.551 121.113 120.570 -0.014 0.000 2.315 270 I HA -0.260 3.911 4.170 0.001 0.000 0.248 270 I C 2.433 178.573 176.117 0.038 0.000 1.117 270 I CA 1.307 62.651 61.300 0.073 0.000 1.404 270 I CB -0.291 37.746 38.000 0.062 0.000 1.071 270 I HN 0.104 nan 8.210 nan 0.000 0.419 271 K N 0.053 120.466 120.400 0.023 0.000 2.160 271 K HA -0.168 4.153 4.320 0.001 0.000 0.206 271 K C 1.955 178.570 176.600 0.025 0.000 1.047 271 K CA 1.369 57.673 56.287 0.029 0.000 0.930 271 K CB -0.091 32.437 32.500 0.047 0.000 0.720 271 K HN 0.229 nan 8.250 nan 0.000 0.450 272 V N 1.035 120.931 119.914 -0.030 0.000 2.341 272 V HA -0.110 4.011 4.120 0.001 0.000 0.240 272 V C 2.013 177.938 176.094 -0.282 0.000 1.035 272 V CA 1.117 63.282 62.300 -0.225 0.000 1.033 272 V CB -0.226 31.396 31.823 -0.335 0.000 0.678 272 V HN 0.224 nan 8.190 nan 0.000 0.464 273 L N 0.183 121.319 121.223 -0.145 0.000 2.418 273 L HA 0.376 4.717 4.340 0.001 0.000 0.218 273 L C 1.165 178.091 176.870 0.094 0.000 1.125 273 L CA 0.924 55.727 54.840 -0.062 0.000 0.835 273 L CB -1.028 40.915 42.059 -0.192 0.000 0.953 273 L HN 0.585 nan 8.230 nan 0.000 0.454 274 G N 0.277 109.137 108.800 0.100 0.000 2.746 274 G HA2 -0.204 3.757 3.960 0.001 0.000 0.685 274 G HA3 -0.204 3.757 3.960 0.001 0.000 0.685 274 G C -0.215 174.810 174.900 0.208 0.000 1.350 274 G CA -0.659 44.519 45.100 0.131 0.000 0.837 274 G HN -0.003 nan 8.290 nan 0.000 0.564 275 T N 3.851 118.464 114.554 0.098 0.000 2.902 275 T HA 0.455 4.806 4.350 0.001 0.000 0.301 275 T C -1.445 173.219 174.700 -0.060 0.000 1.012 275 T CA 0.426 62.537 62.100 0.019 0.000 1.151 275 T CB 0.983 69.850 68.868 -0.002 0.000 0.946 275 T HN 0.650 nan 8.240 nan 0.000 0.542 276 P HA 0.177 nan 4.420 nan 0.000 0.275 276 P C 0.283 177.434 177.300 -0.249 0.000 1.227 276 P CA -0.513 62.275 63.100 -0.520 0.000 0.781 276 P CB 0.373 31.464 31.700 -1.015 0.000 0.906 277 T N -0.270 114.193 114.554 -0.153 0.000 2.766 277 T HA 0.186 4.537 4.350 0.001 0.000 0.295 277 T C 1.450 176.078 174.700 -0.121 0.000 1.024 277 T CA -0.479 61.567 62.100 -0.090 0.000 1.018 277 T CB 0.695 69.543 68.868 -0.035 0.000 1.002 277 T HN 0.281 nan 8.240 nan 0.000 0.532 278 R N 0.078 120.527 120.500 -0.084 0.000 2.127 278 R HA -0.108 4.233 4.340 0.001 0.000 0.238 278 R C 2.485 178.732 176.300 -0.087 0.000 1.134 278 R CA 1.516 57.563 56.100 -0.089 0.000 0.975 278 R CB -0.280 29.989 30.300 -0.051 0.000 0.865 278 R HN 0.834 nan 8.270 nan 0.000 0.447 279 E N 0.953 121.118 120.200 -0.059 0.000 2.051 279 E HA -0.231 4.120 4.350 0.001 0.000 0.192 279 E C 1.825 178.394 176.600 -0.052 0.000 0.991 279 E CA 1.341 57.715 56.400 -0.042 0.000 0.799 279 E CB 0.108 29.800 29.700 -0.014 0.000 0.748 279 E HN 0.386 nan 8.360 nan 0.000 0.449 280 Q N 0.211 119.974 119.800 -0.061 0.000 2.084 280 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 280 Q C 2.366 178.287 176.000 -0.132 0.000 0.978 280 Q CA 1.425 57.194 55.803 -0.057 0.000 0.844 280 Q CB -0.083 28.615 28.738 -0.066 0.000 0.898 280 Q HN 0.386 nan 8.270 nan 0.000 0.426 281 I N 0.218 120.655 120.570 -0.222 0.000 2.286 281 I HA -0.292 3.879 4.170 0.001 0.000 0.248 281 I C 2.620 178.588 176.117 -0.249 0.000 1.115 281 I CA 1.026 62.132 61.300 -0.324 0.000 1.392 281 I CB -0.264 37.507 38.000 -0.381 0.000 1.065 281 I HN 0.184 nan 8.210 nan 0.000 0.418 282 R N 0.780 121.187 120.500 -0.155 0.000 2.115 282 R HA -0.132 4.209 4.340 0.001 0.000 0.226 282 R C 2.050 178.307 176.300 -0.072 0.000 1.100 282 R CA 1.054 57.090 56.100 -0.108 0.000 0.980 282 R CB 0.024 30.281 30.300 -0.072 0.000 0.875 282 R HN 0.368 nan 8.270 nan 0.000 0.445 283 E N 0.374 120.544 120.200 -0.050 0.000 2.051 283 E HA -0.207 4.144 4.350 0.001 0.000 0.192 283 E C 2.069 178.668 176.600 -0.002 0.000 0.991 283 E CA 1.411 57.805 56.400 -0.009 0.000 0.799 283 E CB -0.179 29.535 29.700 0.022 0.000 0.748 283 E HN 0.409 nan 8.360 nan 0.000 0.449 284 M N -0.498 119.090 119.600 -0.020 0.000 2.064 284 M HA -0.127 4.354 4.480 0.001 0.000 0.260 284 M C 1.456 177.747 176.300 -0.015 0.000 1.073 284 M CA 1.194 56.499 55.300 0.008 0.000 1.124 284 M CB -0.093 32.527 32.600 0.033 0.000 1.326 284 M HN 0.077 nan 8.290 nan 0.000 0.410 285 N N -2.081 116.549 118.700 -0.116 0.000 2.639 285 N HA -0.067 4.674 4.740 0.001 0.000 0.252 285 N C -2.378 173.034 175.510 -0.164 0.000 0.670 285 N CA 0.153 53.137 53.050 -0.110 0.000 2.058 285 N CB -1.758 36.709 38.487 -0.033 0.000 1.847 285 N HN -0.016 nan 8.380 nan 0.000 0.352 294 P HA 0.510 nan 4.420 nan 0.000 0.284 294 P C -0.731 176.596 177.300 0.044 0.000 1.253 294 P CA -0.379 62.766 63.100 0.075 0.000 0.800 294 P CB 1.492 33.225 31.700 0.056 0.000 0.961 295 Q N 1.869 121.690 119.800 0.035 0.000 2.655 295 Q HA 0.432 4.773 4.340 0.001 0.000 0.228 295 Q C -1.325 174.682 176.000 0.012 0.000 1.186 295 Q CA -0.057 55.759 55.803 0.022 0.000 1.004 295 Q CB -0.740 28.012 28.738 0.022 0.000 1.242 295 Q HN 0.374 nan 8.270 nan 0.000 0.558 296 I N 1.863 122.440 120.570 0.012 0.000 2.441 296 I HA 0.376 4.546 4.170 0.001 0.000 0.295 296 I C -0.065 176.055 176.117 0.005 0.000 0.994 296 I CA -0.666 60.635 61.300 -0.000 0.000 1.144 296 I CB 1.877 39.874 38.000 -0.005 0.000 1.314 296 I HN 0.285 nan 8.210 nan 0.000 0.445 297 K N 3.879 124.274 120.400 -0.009 0.000 2.154 297 K HA 0.699 5.020 4.320 0.001 0.000 0.264 297 K C -0.175 176.418 176.600 -0.011 0.000 1.008 297 K CA -0.506 55.780 56.287 -0.002 0.000 0.937 297 K CB 0.931 33.426 32.500 -0.008 0.000 1.002 297 K HN 0.726 nan 8.250 nan 0.000 0.469 298 A N 3.101 125.930 122.820 0.015 0.000 2.546 298 A HA -0.017 4.304 4.320 0.001 0.000 0.243 298 A C -0.481 177.099 177.584 -0.006 0.000 1.063 298 A CA 0.049 52.093 52.037 0.012 0.000 0.757 298 A CB -0.082 18.947 19.000 0.048 0.000 0.991 298 A HN 0.757 nan 8.150 nan 0.000 0.503 299 H N 4.409 123.399 119.070 -0.133 0.000 3.017 299 H HA 0.188 4.744 4.556 0.001 0.000 0.276 299 H C -2.054 173.170 175.328 -0.173 0.000 1.062 299 H CA -1.689 54.263 56.048 -0.161 0.000 1.486 299 H CB 0.410 30.033 29.762 -0.232 0.000 1.507 299 H HN 0.404 nan 8.280 nan 0.000 0.508 300 P HA -0.126 nan 4.420 nan 0.000 0.261 300 P C 0.588 177.973 177.300 0.141 0.000 1.203 300 P CA 0.194 63.383 63.100 0.149 0.000 0.767 300 P CB 0.142 31.929 31.700 0.145 0.000 0.785 301 W N 2.678 124.009 121.300 0.052 0.000 2.336 301 W HA -0.183 4.477 4.660 0.001 0.000 0.277 301 W C 2.176 178.724 176.519 0.048 0.000 1.211 301 W CA 1.628 58.985 57.345 0.019 0.000 1.187 301 W CB -1.144 28.360 29.460 0.073 0.000 1.132 301 W HN 0.305 nan 8.180 nan 0.000 0.562 302 T N -0.562 114.158 114.554 0.277 0.000 2.821 302 T HA -0.195 4.156 4.350 0.001 0.000 0.267 302 T C 1.663 176.437 174.700 0.123 0.000 1.046 302 T CA 1.224 63.447 62.100 0.206 0.000 1.139 302 T CB -0.205 68.749 68.868 0.143 0.000 0.871 302 T HN 0.134 nan 8.240 nan 0.000 0.454 303 K N 0.734 121.167 120.400 0.056 0.000 2.283 303 K HA -0.017 4.304 4.320 0.001 0.000 0.202 303 K C 2.015 178.486 176.600 -0.215 0.000 1.048 303 K CA 0.475 56.750 56.287 -0.019 0.000 0.948 303 K CB -0.101 32.461 32.500 0.104 0.000 0.742 303 K HN 0.159 nan 8.250 nan 0.000 0.458 304 V N 0.899 120.604 119.914 -0.349 0.000 2.358 304 V HA -0.136 3.985 4.120 0.001 0.000 0.246 304 V C 0.905 176.670 176.094 -0.549 0.000 1.047 304 V CA 1.295 63.232 62.300 -0.604 0.000 1.035 304 V CB -0.295 31.064 31.823 -0.774 0.000 0.658 304 V HN 0.058 nan 8.190 nan 0.000 0.452 305 F N -0.228 119.692 119.950 -0.051 0.000 2.450 305 F HA 0.568 5.096 4.527 0.001 0.000 0.328 305 F C 0.937 176.719 175.800 -0.029 0.000 1.068 305 F CA -1.466 56.513 58.000 -0.036 0.000 1.007 305 F CB 0.511 39.498 39.000 -0.023 0.000 1.251 305 F HN -0.003 nan 8.300 nan 0.000 0.492 306 R N 0.741 121.355 120.500 0.190 0.000 2.827 306 R HA 0.207 4.548 4.340 0.001 0.000 0.269 306 R C -2.201 174.151 176.300 0.086 0.000 1.048 306 R CA -0.995 55.164 56.100 0.099 0.000 1.173 306 R CB -0.744 29.600 30.300 0.074 0.000 1.070 306 R HN 0.286 nan 8.270 nan 0.000 0.498 307 P HA -0.148 nan 4.420 nan 0.000 0.216 307 P C 0.435 177.758 177.300 0.039 0.000 1.150 307 P CA 1.395 64.523 63.100 0.047 0.000 0.843 307 P CB 0.162 31.883 31.700 0.035 0.000 0.787 308 R N -1.343 119.176 120.500 0.031 0.000 2.426 308 R HA 0.167 4.508 4.340 0.001 0.000 0.263 308 R C -0.001 176.302 176.300 0.004 0.000 0.961 308 R CA -0.010 56.100 56.100 0.018 0.000 1.086 308 R CB -0.371 29.939 30.300 0.016 0.000 1.186 308 R HN 0.078 nan 8.270 nan 0.000 0.537 309 T N 3.535 118.088 114.554 -0.001 0.000 2.871 309 T HA 0.056 4.407 4.350 0.001 0.000 0.296 309 T C -2.276 172.379 174.700 -0.075 0.000 0.998 309 T CA -0.806 61.258 62.100 -0.061 0.000 1.162 309 T CB 0.678 69.485 68.868 -0.101 0.000 0.947 309 T HN -0.012 nan 8.240 nan 0.000 0.536 310 P HA 0.108 nan 4.420 nan 0.000 0.263 310 P C -1.844 175.401 177.300 -0.092 0.000 1.195 310 P CA -1.307 61.769 63.100 -0.039 0.000 0.762 310 P CB 0.158 31.884 31.700 0.043 0.000 0.799 311 P HA -0.214 nan 4.420 nan 0.000 0.217 311 P C 1.033 178.283 177.300 -0.083 0.000 1.148 311 P CA 1.512 64.578 63.100 -0.057 0.000 0.834 311 P CB 0.048 31.738 31.700 -0.017 0.000 0.783 312 E N -0.437 119.744 120.200 -0.032 0.000 2.153 312 E HA -0.113 4.238 4.350 0.001 0.000 0.194 312 E C 2.120 178.599 176.600 -0.201 0.000 0.988 312 E CA 1.407 57.825 56.400 0.031 0.000 0.811 312 E CB -1.059 28.742 29.700 0.170 0.000 0.746 312 E HN 0.201 nan 8.360 nan 0.000 0.466 313 A N 0.857 123.400 122.820 -0.461 0.000 1.855 313 A HA -0.137 4.183 4.320 0.001 0.000 0.215 313 A C 2.251 179.348 177.584 -0.811 0.000 1.191 313 A CA 1.166 52.555 52.037 -1.080 0.000 0.613 313 A CB -0.657 17.735 19.000 -1.013 0.000 0.829 313 A HN 0.181 nan 8.150 nan 0.000 0.442 314 I N -0.101 120.109 120.570 -0.601 0.000 2.208 314 I HA -0.327 3.844 4.170 0.001 0.000 0.245 314 I C 2.955 178.792 176.117 -0.468 0.000 1.097 314 I CA 1.271 62.286 61.300 -0.475 0.000 1.363 314 I CB -0.425 37.463 38.000 -0.186 0.000 1.051 314 I HN 0.380 nan 8.210 nan 0.000 0.413 315 A N 0.632 123.252 122.820 -0.333 0.000 1.930 315 A HA -0.189 4.132 4.320 0.001 0.000 0.217 315 A C 2.236 179.600 177.584 -0.367 0.000 1.175 315 A CA 1.318 53.204 52.037 -0.251 0.000 0.627 315 A CB -0.692 18.283 19.000 -0.041 0.000 0.815 315 A HN 0.381 nan 8.150 nan 0.000 0.443 316 L N 0.005 120.876 121.223 -0.587 0.000 2.017 316 L HA -0.170 4.170 4.340 0.001 0.000 0.208 316 L C 2.461 178.992 176.870 -0.566 0.000 1.073 316 L CA 2.185 56.537 54.840 -0.813 0.000 0.745 316 L CB -1.132 40.298 42.059 -1.048 0.000 0.894 316 L HN 0.458 nan 8.230 nan 0.000 0.432 317 C N -0.206 118.722 119.300 -0.620 0.000 2.398 317 C HA -0.204 4.257 4.460 0.001 0.000 0.276 317 C C 3.212 177.722 174.990 -0.800 0.000 1.222 317 C CA 1.409 60.047 59.018 -0.633 0.000 1.746 317 C CB -1.480 25.853 27.740 -0.679 0.000 2.039 317 C HN 0.828 nan 8.230 nan 0.000 0.470 318 S N 0.508 115.559 115.700 -1.082 0.000 2.442 318 S HA -0.126 4.345 4.470 0.001 0.000 0.236 318 S C 1.692 176.105 174.600 -0.312 0.000 1.007 318 S CA 1.146 58.792 58.200 -0.923 0.000 0.965 318 S CB -0.369 62.251 63.200 -0.968 0.000 0.773 318 S HN 0.595 nan 8.310 nan 0.000 0.504 319 R N 0.334 120.674 120.500 -0.266 0.000 2.312 319 R HA 0.414 4.755 4.340 0.001 0.000 0.205 319 R C 1.758 178.018 176.300 -0.066 0.000 0.904 319 R CA 0.165 56.202 56.100 -0.106 0.000 1.052 319 R CB -0.465 29.791 30.300 -0.074 0.000 1.014 319 R HN 0.473 nan 8.270 nan 0.000 0.503 320 L N -0.033 121.119 121.223 -0.119 0.000 2.221 320 L HA 0.145 4.486 4.340 0.001 0.000 0.202 320 L C 1.005 177.867 176.870 -0.014 0.000 1.074 320 L CA 0.571 55.389 54.840 -0.037 0.000 0.795 320 L CB -0.044 41.993 42.059 -0.037 0.000 0.960 320 L HN -0.047 nan 8.230 nan 0.000 0.458 321 L N 1.695 122.846 121.223 -0.120 0.000 2.466 321 L HA 0.207 4.547 4.340 0.001 0.000 0.248 321 L C -0.276 176.689 176.870 0.159 0.000 1.240 321 L CA -0.058 54.659 54.840 -0.205 0.000 1.180 321 L CB -0.132 41.791 42.059 -0.226 0.000 1.413 321 L HN 0.146 nan 8.230 nan 0.000 0.406 322 E N 0.063 120.454 120.200 0.319 0.000 2.195 322 E HA 0.161 4.512 4.350 0.001 0.000 0.271 322 E C 0.094 176.901 176.600 0.345 0.000 0.923 322 E CA -0.606 55.958 56.400 0.273 0.000 0.790 322 E CB 1.838 31.667 29.700 0.216 0.000 1.155 322 E HN 0.247 nan 8.360 nan 0.000 0.402 323 Y N 1.113 121.592 120.300 0.297 0.000 2.097 323 Y HA -0.156 4.394 4.550 0.001 0.000 0.282 323 Y C 1.407 177.374 175.900 0.113 0.000 1.152 323 Y CA 0.925 59.120 58.100 0.157 0.000 1.136 323 Y CB 0.079 38.601 38.460 0.104 0.000 0.975 323 Y HN 0.254 nan 8.280 nan 0.000 0.498 324 T N 3.058 117.785 114.554 0.288 0.000 2.761 324 T HA 0.007 4.358 4.350 0.001 0.000 0.287 324 T C -1.801 172.999 174.700 0.167 0.000 0.931 324 T CA -1.006 61.202 62.100 0.181 0.000 1.164 324 T CB 0.844 69.797 68.868 0.143 0.000 0.876 324 T HN 0.083 nan 8.240 nan 0.000 0.534 325 P HA -0.179 nan 4.420 nan 0.000 0.215 325 P C 1.963 179.339 177.300 0.127 0.000 1.163 325 P CA 1.325 64.509 63.100 0.140 0.000 0.894 325 P CB -0.159 31.608 31.700 0.111 0.000 0.791 326 T N -3.303 111.310 114.554 0.098 0.000 3.007 326 T HA -0.004 4.347 4.350 0.001 0.000 0.270 326 T C 1.733 176.484 174.700 0.085 0.000 1.107 326 T CA 1.039 63.188 62.100 0.081 0.000 1.118 326 T CB -1.002 67.903 68.868 0.061 0.000 0.889 326 T HN 0.033 nan 8.240 nan 0.000 0.506 327 A N 1.082 123.963 122.820 0.102 0.000 2.169 327 A HA 0.259 4.580 4.320 0.001 0.000 0.212 327 A C 1.394 179.039 177.584 0.102 0.000 1.153 327 A CA -0.274 51.823 52.037 0.099 0.000 0.756 327 A CB -0.319 18.748 19.000 0.113 0.000 0.813 327 A HN 0.506 nan 8.150 nan 0.000 0.471 328 R N -0.189 120.385 120.500 0.122 0.000 2.594 328 R HA 0.404 4.745 4.340 0.001 0.000 0.272 328 R C -0.434 175.915 176.300 0.082 0.000 1.074 328 R CA -0.451 55.721 56.100 0.120 0.000 1.105 328 R CB 0.454 30.860 30.300 0.176 0.000 1.008 328 R HN 0.338 nan 8.270 nan 0.000 0.472 329 L N 1.907 123.157 121.223 0.046 0.000 2.529 329 L HA -0.028 4.313 4.340 0.001 0.000 0.287 329 L C 1.174 178.062 176.870 0.031 0.000 1.241 329 L CA 0.281 55.129 54.840 0.013 0.000 0.857 329 L CB 0.053 42.081 42.059 -0.051 0.000 1.113 329 L HN 0.762 nan 8.230 nan 0.000 0.504 330 T N -0.561 114.010 114.554 0.029 0.000 2.868 330 T HA 0.192 4.542 4.350 0.001 0.000 0.292 330 T C -1.785 172.910 174.700 -0.008 0.000 1.028 330 T CA -1.675 60.461 62.100 0.060 0.000 1.059 330 T CB 1.210 70.115 68.868 0.062 0.000 0.991 330 T HN 0.369 nan 8.240 nan 0.000 0.531 331 P HA -0.088 nan 4.420 nan 0.000 0.216 331 P C 1.585 178.839 177.300 -0.076 0.000 1.153 331 P CA 0.477 63.578 63.100 0.002 0.000 0.858 331 P CB -0.024 31.726 31.700 0.084 0.000 0.789 332 L N -0.155 121.060 121.223 -0.013 0.000 2.056 332 L HA -0.131 4.210 4.340 0.001 0.000 0.207 332 L C 2.167 179.015 176.870 -0.037 0.000 1.078 332 L CA 1.856 56.688 54.840 -0.013 0.000 0.749 332 L CB -1.187 40.872 42.059 -0.000 0.000 0.901 332 L HN -0.077 nan 8.230 nan 0.000 0.433 333 E N -0.789 119.390 120.200 -0.035 0.000 2.160 333 E HA -0.251 4.100 4.350 0.001 0.000 0.195 333 E C 2.145 178.735 176.600 -0.016 0.000 0.991 333 E CA 1.122 57.511 56.400 -0.018 0.000 0.810 333 E CB -0.263 29.431 29.700 -0.009 0.000 0.742 333 E HN 0.624 nan 8.360 nan 0.000 0.466 334 A N 0.583 123.302 122.820 -0.168 0.000 1.873 334 A HA -0.171 4.150 4.320 0.001 0.000 0.215 334 A C 2.364 179.979 177.584 0.052 0.000 1.186 334 A CA 1.017 52.881 52.037 -0.288 0.000 0.616 334 A CB -0.801 17.437 19.000 -1.270 0.000 0.823 334 A HN 0.381 nan 8.150 nan 0.000 0.442 335 C N -0.796 118.464 119.300 -0.068 0.000 2.403 335 C HA 0.011 4.472 4.460 0.001 0.000 0.282 335 C C 2.928 178.133 174.990 0.358 0.000 1.297 335 C CA 0.972 60.017 59.018 0.046 0.000 1.785 335 C CB -1.321 26.383 27.740 -0.059 0.000 1.963 335 C HN 0.663 nan 8.230 nan 0.000 0.507 336 A N -1.851 121.122 122.820 0.255 0.000 2.275 336 A HA 0.088 4.409 4.320 0.001 0.000 0.212 336 A C 0.872 178.593 177.584 0.228 0.000 1.201 336 A CA 0.060 52.218 52.037 0.202 0.000 0.843 336 A CB -0.617 18.427 19.000 0.074 0.000 0.873 336 A HN 0.756 nan 8.150 nan 0.000 0.492 337 H N 0.968 120.187 119.070 0.249 0.000 2.771 337 H HA 0.082 4.639 4.556 0.002 0.000 0.364 337 H C 1.551 176.961 175.328 0.136 0.000 1.133 337 H CA 0.968 57.107 56.048 0.151 0.000 1.423 337 H CB 1.129 30.953 29.762 0.104 0.000 1.425 337 H HN 0.359 nan 8.280 nan 0.000 0.606 338 S N 3.899 119.440 115.700 -0.264 0.000 2.474 338 S HA -0.178 4.293 4.470 0.001 0.000 0.235 338 S C 1.939 176.578 174.600 0.065 0.000 0.997 338 S CA 0.533 58.686 58.200 -0.078 0.000 0.949 338 S CB -0.456 62.640 63.200 -0.173 0.000 0.766 338 S HN 0.626 nan 8.310 nan 0.000 0.517 339 F N 2.350 122.337 119.950 0.061 0.000 2.250 339 F HA 0.084 4.611 4.527 0.001 0.000 0.301 339 F C 0.937 176.540 175.800 -0.328 0.000 1.077 339 F CA 0.441 58.291 58.000 -0.250 0.000 1.348 339 F CB -0.469 38.206 39.000 -0.541 0.000 1.040 339 F HN 0.209 nan 8.300 nan 0.000 0.509 340 F N 0.013 119.976 119.950 0.021 0.000 2.732 340 F HA 0.119 4.646 4.527 0.001 0.000 0.303 340 F C 1.765 177.513 175.800 -0.087 0.000 1.110 340 F CA -0.286 57.651 58.000 -0.105 0.000 1.355 340 F CB -0.925 38.144 39.000 0.114 0.000 1.081 340 F HN -0.119 nan 8.300 nan 0.000 0.565 341 D N 0.799 121.228 120.400 0.047 0.000 2.149 341 D HA -0.235 4.406 4.640 0.001 0.000 0.198 341 D C 2.153 178.447 176.300 -0.010 0.000 0.990 341 D CA 1.249 55.263 54.000 0.023 0.000 0.839 341 D CB -0.234 40.562 40.800 -0.006 0.000 0.948 341 D HN 0.428 nan 8.370 nan 0.000 0.460 342 E N 0.376 120.536 120.200 -0.067 0.000 2.130 342 E HA -0.176 4.175 4.350 0.001 0.000 0.196 342 E C 2.073 178.637 176.600 -0.061 0.000 0.998 342 E CA 0.696 57.045 56.400 -0.084 0.000 0.806 342 E CB -0.093 29.520 29.700 -0.145 0.000 0.738 342 E HN 0.272 nan 8.360 nan 0.000 0.459 343 L N -0.203 120.985 121.223 -0.060 0.000 2.291 343 L HA -0.054 4.287 4.340 0.001 0.000 0.214 343 L C 2.438 179.382 176.870 0.123 0.000 1.120 343 L CA 0.716 55.519 54.840 -0.063 0.000 0.799 343 L CB -0.198 41.719 42.059 -0.236 0.000 0.925 343 L HN 0.077 nan 8.230 nan 0.000 0.446 344 R N -0.628 119.948 120.500 0.127 0.000 2.276 344 R HA 0.007 4.348 4.340 0.001 0.000 0.196 344 R C 0.503 176.895 176.300 0.153 0.000 0.961 344 R CA -0.155 56.038 56.100 0.155 0.000 1.024 344 R CB 0.045 30.375 30.300 0.049 0.000 0.940 344 R HN 0.200 nan 8.270 nan 0.000 0.480 345 D N 1.839 122.285 120.400 0.078 0.000 2.450 345 D HA -0.022 4.619 4.640 0.001 0.000 0.247 345 D C -1.392 174.868 176.300 -0.066 0.000 1.162 345 D CA -1.446 52.560 54.000 0.010 0.000 0.879 345 D CB 1.407 42.188 40.800 -0.033 0.000 1.163 345 D HN -0.007 nan 8.370 nan 0.000 0.472 346 P HA -0.130 nan 4.420 nan 0.000 0.221 346 P C 0.490 177.597 177.300 -0.321 0.000 1.145 346 P CA 0.879 63.579 63.100 -0.667 0.000 0.795 346 P CB 0.428 31.792 31.700 -0.560 0.000 0.775 347 N N -0.544 118.051 118.700 -0.176 0.000 2.353 347 N HA 0.011 4.752 4.740 0.001 0.000 0.185 347 N C 0.512 175.967 175.510 -0.091 0.000 1.098 347 N CA -0.101 52.877 53.050 -0.119 0.000 0.872 347 N CB -0.043 38.389 38.487 -0.091 0.000 0.970 347 N HN 0.022 nan 8.380 nan 0.000 0.467 348 V N 2.403 122.266 119.914 -0.083 0.000 2.678 348 V HA -0.134 3.987 4.120 0.001 0.000 0.304 348 V C -0.001 176.049 176.094 -0.073 0.000 1.086 348 V CA 0.794 63.049 62.300 -0.076 0.000 1.246 348 V CB 0.047 31.832 31.823 -0.063 0.000 0.861 348 V HN 0.098 nan 8.190 nan 0.000 0.491 349 K N 5.775 126.124 120.400 -0.085 0.000 2.480 349 K HA 0.531 4.852 4.320 0.001 0.000 0.258 349 K C -0.862 175.674 176.600 -0.107 0.000 0.990 349 K CA -0.841 55.399 56.287 -0.077 0.000 0.857 349 K CB 2.049 34.513 32.500 -0.060 0.000 1.384 349 K HN 0.552 nan 8.250 nan 0.000 0.446 350 L N 2.130 123.299 121.223 -0.090 0.000 2.452 350 L HA 0.100 4.441 4.340 0.001 0.000 0.267 350 L C -1.252 175.573 176.870 -0.075 0.000 1.188 350 L CA -1.498 53.279 54.840 -0.104 0.000 0.821 350 L CB 0.009 42.054 42.059 -0.024 0.000 1.102 350 L HN 0.335 nan 8.230 nan 0.000 0.470 351 P HA -0.185 nan 4.420 nan 0.000 0.216 351 P C 0.696 178.011 177.300 0.024 0.000 1.153 351 P CA 1.335 64.423 63.100 -0.019 0.000 0.858 351 P CB -0.137 31.586 31.700 0.038 0.000 0.789 352 N N -1.026 117.707 118.700 0.054 0.000 2.551 352 N HA 0.028 4.769 4.740 0.001 0.000 0.199 352 N C 1.234 176.756 175.510 0.021 0.000 1.277 352 N CA 1.036 54.113 53.050 0.044 0.000 0.870 352 N CB -1.253 37.270 38.487 0.060 0.000 1.028 352 N HN 0.247 nan 8.380 nan 0.000 0.452 353 G N -0.571 108.232 108.800 0.004 0.000 2.267 353 G HA2 -0.374 3.587 3.960 0.001 0.000 0.257 353 G HA3 -0.374 3.587 3.960 0.001 0.000 0.257 353 G C 0.323 175.218 174.900 -0.009 0.000 0.998 353 G CA 0.285 45.381 45.100 -0.007 0.000 0.620 353 G HN 0.548 nan 8.290 nan 0.000 0.529 354 R N 1.003 121.502 120.500 -0.001 0.000 2.801 354 R HA 0.348 4.689 4.340 0.001 0.000 0.273 354 R C -0.041 176.250 176.300 -0.016 0.000 1.080 354 R CA -0.152 55.946 56.100 -0.004 0.000 1.197 354 R CB 0.257 30.561 30.300 0.007 0.000 1.109 354 R HN 0.261 nan 8.270 nan 0.000 0.535 355 D N 1.133 121.525 120.400 -0.014 0.000 2.382 355 D HA -0.000 4.641 4.640 0.001 0.000 0.240 355 D C 0.223 176.506 176.300 -0.028 0.000 1.146 355 D CA 0.307 54.295 54.000 -0.020 0.000 0.897 355 D CB 0.832 41.626 40.800 -0.010 0.000 1.197 355 D HN 0.491 nan 8.370 nan 0.000 0.432 356 T N -0.683 113.845 114.554 -0.044 0.000 2.856 356 T HA 0.258 4.609 4.350 0.001 0.000 0.306 356 T C -2.032 172.627 174.700 -0.069 0.000 1.062 356 T CA -1.258 60.801 62.100 -0.068 0.000 1.083 356 T CB 0.609 69.413 68.868 -0.106 0.000 0.984 356 T HN 0.166 nan 8.240 nan 0.000 0.542 357 P HA 0.286 nan 4.420 nan 0.000 0.274 357 P C -0.211 177.002 177.300 -0.145 0.000 1.260 357 P CA -0.581 62.470 63.100 -0.082 0.000 0.793 357 P CB -0.027 31.638 31.700 -0.059 0.000 1.048 358 A N 0.727 123.460 122.820 -0.145 0.000 2.580 358 A HA 0.084 4.405 4.320 0.001 0.000 0.244 358 A C 0.920 178.317 177.584 -0.312 0.000 1.045 358 A CA 0.483 52.398 52.037 -0.203 0.000 0.761 358 A CB -1.064 17.831 19.000 -0.175 0.000 0.962 358 A HN 0.565 nan 8.150 nan 0.000 0.512 359 L N 1.043 121.941 121.223 -0.541 0.000 3.174 359 L HA 0.268 4.609 4.340 0.001 0.000 0.283 359 L C 0.256 176.740 176.870 -0.643 0.000 1.187 359 L CA 0.318 54.738 54.840 -0.700 0.000 1.018 359 L CB 0.315 41.611 42.059 -1.271 0.000 1.433 359 L HN 0.828 nan 8.230 nan 0.000 0.593 360 F N -0.937 118.990 119.950 -0.038 0.000 2.856 360 F HA 0.158 4.686 4.527 0.002 0.000 0.338 360 F C 1.018 176.861 175.800 0.071 0.000 1.100 360 F CA -0.717 57.358 58.000 0.125 0.000 1.150 360 F CB 0.349 39.416 39.000 0.111 0.000 1.101 360 F HN 0.048 nan 8.300 nan 0.000 0.548 361 N N 1.667 120.352 118.700 -0.025 0.000 3.105 361 N HA -0.061 4.680 4.740 0.001 0.000 0.309 361 N C -0.569 174.887 175.510 -0.089 0.000 1.291 361 N CA 0.063 53.089 53.050 -0.039 0.000 1.153 361 N CB -1.258 37.160 38.487 -0.115 0.000 1.447 361 N HN 0.088 nan 8.380 nan 0.000 0.555 362 F N 0.906 120.888 119.950 0.054 0.000 2.529 362 F HA 0.093 4.620 4.527 0.001 0.000 0.365 362 F C 1.771 177.596 175.800 0.041 0.000 1.102 362 F CA -0.178 57.855 58.000 0.054 0.000 1.271 362 F CB 0.538 39.587 39.000 0.081 0.000 1.120 362 F HN 0.090 nan 8.300 nan 0.000 0.579 363 T N -1.328 113.361 114.554 0.225 0.000 2.934 363 T HA 0.216 4.567 4.350 0.001 0.000 0.283 363 T C 1.096 175.896 174.700 0.167 0.000 1.005 363 T CA -0.668 61.529 62.100 0.161 0.000 1.041 363 T CB 1.421 70.374 68.868 0.143 0.000 1.042 363 T HN 0.586 nan 8.240 nan 0.000 0.505 364 T N 0.897 115.516 114.554 0.108 0.000 2.699 364 T HA -0.206 4.145 4.350 0.001 0.000 0.268 364 T C 1.937 176.670 174.700 0.055 0.000 1.036 364 T CA 2.004 64.146 62.100 0.071 0.000 1.147 364 T CB -0.492 68.403 68.868 0.045 0.000 0.862 364 T HN 0.761 nan 8.240 nan 0.000 0.446 365 Q N 1.416 121.250 119.800 0.057 0.000 2.045 365 Q HA -0.165 4.176 4.340 0.001 0.000 0.206 365 Q C 2.145 178.153 176.000 0.012 0.000 0.991 365 Q CA 2.175 57.967 55.803 -0.018 0.000 0.851 365 Q CB -0.482 28.254 28.738 -0.002 0.000 0.911 365 Q HN 0.655 nan 8.270 nan 0.000 0.418 366 E N -0.840 119.471 120.200 0.186 0.000 2.171 366 E HA -0.179 4.172 4.350 0.001 0.000 0.197 366 E C 1.580 178.297 176.600 0.195 0.000 0.997 366 E CA 1.247 57.813 56.400 0.276 0.000 0.810 366 E CB -0.094 29.862 29.700 0.427 0.000 0.738 366 E HN 0.459 nan 8.360 nan 0.000 0.467 367 L N 0.200 121.504 121.223 0.135 0.000 2.529 367 L HA 0.009 4.350 4.340 0.001 0.000 0.223 367 L C 2.295 179.168 176.870 0.005 0.000 1.113 367 L CA 0.433 55.300 54.840 0.044 0.000 0.861 367 L CB 0.064 42.127 42.059 0.007 0.000 1.012 367 L HN 0.134 nan 8.230 nan 0.000 0.461 368 S N -0.657 115.042 115.700 -0.001 0.000 2.419 368 S HA -0.225 4.246 4.470 0.001 0.000 0.235 368 S C 2.149 176.736 174.600 -0.022 0.000 1.019 368 S CA 1.342 59.528 58.200 -0.023 0.000 0.982 368 S CB -0.624 62.545 63.200 -0.051 0.000 0.789 368 S HN 0.561 nan 8.310 nan 0.000 0.490 369 S N 1.480 117.173 115.700 -0.013 0.000 2.447 369 S HA -0.023 4.448 4.470 0.001 0.000 0.233 369 S C 0.724 175.320 174.600 -0.007 0.000 1.006 369 S CA 0.824 59.021 58.200 -0.004 0.000 0.957 369 S CB -0.635 62.575 63.200 0.017 0.000 0.773 369 S HN 0.769 nan 8.310 nan 0.000 0.507 370 N N 0.151 118.841 118.700 -0.017 0.000 3.091 370 N HA 0.226 4.967 4.740 0.001 0.000 0.185 370 N C -2.865 172.621 175.510 -0.040 0.000 1.398 370 N CA -0.783 52.252 53.050 -0.024 0.000 0.938 370 N CB 0.773 39.247 38.487 -0.022 0.000 1.605 370 N HN -0.030 nan 8.380 nan 0.000 0.597 371 P HA -0.109 nan 4.420 nan 0.000 0.216 371 P C -1.599 175.667 177.300 -0.056 0.000 1.154 371 P CA 1.233 64.308 63.100 -0.043 0.000 0.865 371 P CB -0.430 31.253 31.700 -0.027 0.000 0.789 372 P HA -0.135 nan 4.420 nan 0.000 0.222 372 P C 1.249 178.510 177.300 -0.065 0.000 1.142 372 P CA 1.090 64.161 63.100 -0.048 0.000 0.788 372 P CB -0.579 31.099 31.700 -0.036 0.000 0.767 373 L N -1.561 119.613 121.223 -0.081 0.000 2.376 373 L HA -0.058 4.283 4.340 0.001 0.000 0.219 373 L C 2.309 179.089 176.870 -0.150 0.000 1.133 373 L CA 0.725 55.505 54.840 -0.100 0.000 0.816 373 L CB -0.872 41.126 42.059 -0.100 0.000 0.933 373 L HN -0.032 nan 8.230 nan 0.000 0.449 374 A N 0.365 123.082 122.820 -0.171 0.000 2.093 374 A HA -0.275 4.046 4.320 0.001 0.000 0.222 374 A C 2.417 179.923 177.584 -0.130 0.000 1.162 374 A CA 2.313 54.236 52.037 -0.190 0.000 0.655 374 A CB -0.864 18.055 19.000 -0.136 0.000 0.805 374 A HN 0.550 nan 8.150 nan 0.000 0.461 375 T N -2.340 112.156 114.554 -0.097 0.000 2.951 375 T HA 0.026 4.377 4.350 0.001 0.000 0.268 375 T C 1.705 176.358 174.700 -0.078 0.000 1.073 375 T CA 1.394 63.447 62.100 -0.078 0.000 1.134 375 T CB -0.412 68.421 68.868 -0.058 0.000 0.884 375 T HN 0.406 nan 8.240 nan 0.000 0.479 376 I N 0.123 120.647 120.570 -0.076 0.000 2.494 376 I HA 0.161 4.332 4.170 0.001 0.000 0.250 376 I C 2.389 178.474 176.117 -0.053 0.000 1.112 376 I CA 0.496 61.763 61.300 -0.055 0.000 1.438 376 I CB -0.165 37.819 38.000 -0.027 0.000 1.111 376 I HN 0.153 nan 8.210 nan 0.000 0.431 377 L N 0.879 122.048 121.223 -0.090 0.000 2.156 377 L HA -0.005 4.336 4.340 0.001 0.000 0.208 377 L C 0.887 177.781 176.870 0.039 0.000 1.095 377 L CA 0.865 55.679 54.840 -0.044 0.000 0.770 377 L CB -0.030 41.793 42.059 -0.394 0.000 0.914 377 L HN 0.127 nan 8.230 nan 0.000 0.439 378 I N 1.991 122.509 120.570 -0.087 0.000 2.291 378 I HA 0.206 4.377 4.170 0.001 0.000 0.290 378 I C -2.099 173.827 176.117 -0.318 0.000 1.050 378 I CA -1.898 59.307 61.300 -0.157 0.000 1.245 378 I CB 0.784 38.748 38.000 -0.060 0.000 1.405 378 I HN -0.133 nan 8.210 nan 0.000 0.478 379 P HA 0.266 nan 4.420 nan 0.000 0.276 379 P C -2.307 174.757 177.300 -0.393 0.000 1.252 379 P CA -1.583 61.251 63.100 -0.444 0.000 0.802 379 P CB 0.571 31.964 31.700 -0.512 0.000 1.035 380 P HA -0.248 nan 4.420 nan 0.000 0.217 380 P C 1.664 178.892 177.300 -0.121 0.000 1.162 380 P CA 1.907 64.933 63.100 -0.125 0.000 0.901 380 P CB -0.764 30.905 31.700 -0.053 0.000 0.793 381 H N -0.999 118.005 119.070 -0.110 0.000 2.489 381 H HA 0.005 4.562 4.556 0.001 0.000 0.295 381 H C 1.451 176.733 175.328 -0.076 0.000 1.082 381 H CA 1.475 57.473 56.048 -0.083 0.000 1.295 381 H CB -0.607 29.111 29.762 -0.073 0.000 1.380 381 H HN 0.078 nan 8.280 nan 0.000 0.548 382 A N 1.964 124.462 122.820 -0.537 0.000 2.072 382 A HA -0.009 4.312 4.320 0.001 0.000 0.216 382 A C 1.787 179.297 177.584 -0.124 0.000 1.156 382 A CA 0.128 51.971 52.037 -0.323 0.000 0.701 382 A CB -0.165 18.533 19.000 -0.503 0.000 0.816 382 A HN 0.552 nan 8.150 nan 0.000 0.458 383 R N 0.210 120.634 120.500 -0.127 0.000 4.306 383 R HA 0.608 4.949 4.340 0.001 0.000 0.266 383 R C -1.037 175.245 176.300 -0.030 0.000 1.624 383 R CA 0.032 56.097 56.100 -0.058 0.000 1.487 383 R CB -0.495 29.769 30.300 -0.061 0.000 1.441 383 R HN 0.321 nan 8.270 nan 0.000 0.750 384 I N 0.809 121.373 120.570 -0.010 0.000 2.647 384 I HA 0.286 4.457 4.170 0.001 0.000 0.295 384 I C -0.483 175.642 176.117 0.014 0.000 1.078 384 I CA -0.965 60.338 61.300 0.006 0.000 1.048 384 I CB 2.629 40.642 38.000 0.022 0.000 1.239 384 I HN 0.280 nan 8.210 nan 0.000 0.421 385 Q N 0.000 119.807 119.800 0.011 0.000 2.315 385 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 385 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 385 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481